2,3-Dimethyl-6-pyrrolidin-1-ylfuro[2,3-b]pyridin-4-amine

ID: ALA551000

PubChem CID: 45270038

Max Phase: Preclinical

Molecular Formula: C13H17N3O

Molecular Weight: 231.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc2nc(N3CCCC3)cc(N)c2c1C

Standard InChI:  InChI=1S/C13H17N3O/c1-8-9(2)17-13-12(8)10(14)7-11(15-13)16-5-3-4-6-16/h7H,3-6H2,1-2H3,(H2,14,15)

Standard InChI Key:  ZYBAYKCGOXYDNJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.6036  -10.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882  -11.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882  -11.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1027  -10.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171  -11.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171  -11.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1027  -12.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1027  -13.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5316  -10.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187  -11.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036  -12.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -9.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248   -9.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8373  -10.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853  -10.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486  -12.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937  -11.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  7  8  1  0
  2 11  1  0
  5  9  1  0
 10 11  2  0
  3  4  1  0
 10  1  1  0
  9 12  1  0
  4  5  2  0
  1  3  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  6  7  2  0
 11 16  1  0
  7  2  1  0
 10 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA551000

   2,3-Dimethyl-6-pyrrolidin-1-ylfuro[2,3-b]pyridin-4-amine

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: 231.30

Molecular Weight (Monoisotopic): 231.1372

AlogP: 2.63

#Rotatable Bonds: 1

Polar Surface Area: 55.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.95

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -1.17

References

1. Willemann C, Grünert R, Bednarski PJ, Troschütz R..  (2009)  Synthesis and cytotoxic activity of 5,6-heteroaromatically annulated pyridine-2,4-diamines.,  17  (13): [PMID:19481463] [10.1016/j.bmc.2009.05.016]

Source

Source(1):

• Scientific Literature