9H-Purin-6-ylamine hydrochloride

ID: ALA539503

Cas Number: 2922-28-3

PubChem CID: 76219

Product Number: A465686, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H6ClN5

Molecular Weight: 135.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1[nH]cnc2ncnc1-2

Standard InChI:  InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H

Standard InChI Key:  UQVDQSWZQXDUJB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.4520    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  9 10  1  0
  6 11  1  0
M  END

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: 135.13

Molecular Weight (Monoisotopic): 135.0545

AlogP: -0.11

#Rotatable Bonds: ┄

Polar Surface Area: 80.48

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.23

CX Basic pKa: 1.05

CX LogP: -0.72

CX LogD: -1.52

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.53

Np Likeness Score: -0.71

References

1. Young RC, Jones M, Milliner KJ, Rana KK, Ward JG..  (1990)  Purine derivatives as competitive inhibitors of human erythrocyte membrane phosphatidylinositol 4-kinase.,  33  (8): [PMID:2165159] [10.1021/jm00170a005]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays