6,7-diethylpteridine-2,4-diamine

ID: ALA2282814

Cas Number: 19152-77-3

PubChem CID: 467763

Max Phase: Preclinical

Molecular Formula: C10H14N6

Molecular Weight: 218.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2nc(N)nc(N)c2nc1CC

Standard InChI:  InChI=1S/C10H14N6/c1-3-5-6(4-2)14-9-7(13-5)8(11)15-10(12)16-9/h3-4H2,1-2H3,(H4,11,12,14,15,16)

Standard InChI Key:  BUZKILZDXOORCH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3719   -3.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -3.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -4.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -3.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879   -4.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   -3.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -2.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -1.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -4.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
  2 12  1  0
  9 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2282814

   6,7-Diethylpteridine-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: 218.26

Molecular Weight (Monoisotopic): 218.1280

AlogP: 0.71

#Rotatable Bonds: 2

Polar Surface Area: 103.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.81

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -0.50

References

1. Kiani YS, Kalsoom S, Riaz N.  (2013)  In silico ligand-based pharmacophore model generation for the identification of novel Pneumocystis carinii DHFR inhibitors,  22  (2): [10.1007/s00044-012-0082-2]

Source

Source(1):

• Scientific Literature