6-((2-phenylpiperidin-1-yl)methyl)pteridine-2,4-diamine N,N-dimethyl formamide

ID: ALA3272505

PubChem CID: 90677574

Max Phase: Preclinical

Molecular Formula: C21H28N8O

Molecular Weight: 408.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C=O.Nc1nc(N)c2nc(CN3CCCCC3c3ccccc3)cnc2n1

Standard InChI:  InChI=1S/C18H21N7.C3H7NO/c19-16-15-17(24-18(20)23-16)21-10-13(22-15)11-25-9-5-4-8-14(25)12-6-2-1-3-7-12;1-4(2)3-5/h1-3,6-7,10,14H,4-5,8-9,11H2,(H4,19,20,21,23,24);3H,1-2H3

Standard InChI Key:  OSIIUCDTFSFBKV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4511   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7420   -5.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1560   -5.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1560   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8651   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -3.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -4.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -4.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -3.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578   -4.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   -3.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -3.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -5.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -3.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093   -4.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235   -4.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369   -4.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2276   -3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184   -5.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985   -6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930   -7.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054   -7.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -7.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267   -6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
  6 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3272505

   N,N-dimethylformamide;6-[(2-phenylpiperidin-1-yl)methyl]pteridine-2,4-diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 408.51

Molecular Weight (Monoisotopic): 408.2386

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#RO5 Violations (Lipinski): ┄

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References

1. Worth DF, Johnson J, Elslager EF, Werbel LM..  (1978)  Folate antagonists. 10. Synthesis and antimalarial effects of 6-[[(aryl and aralkyl)amino]methyl]-2,4-pteridinediamines and -pteridinediamine 8-oxides.,  21  (4): [PMID:349157] [10.1021/jm00202a003]

Source

Source(1):

• Scientific Literature