N-benzyl-3-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-amine

ID: ALA4207396

Cas Number: 73376-45-1

PubChem CID: 221104

Max Phase: Preclinical

Molecular Formula: C13H13N5

Molecular Weight: 239.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2c(NCc3ccccc3)ncnc12

Standard InChI:  InChI=1S/C13H13N5/c1-9-11-12(18-17-9)13(16-8-15-11)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)

Standard InChI Key:  CHNKRFXXARCZRN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   31.7246  -17.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7234  -18.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4315  -18.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4297  -16.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1383  -17.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1431  -18.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9231  -18.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4005  -17.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9154  -17.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1802  -19.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4273  -16.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7183  -15.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7159  -14.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4243  -14.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4222  -13.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7127  -13.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0039  -13.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0095  -14.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4207396

   7-(Benzylamino)-3-methylpyrazolo(4,3-d)pyrimidine

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: 239.28

Molecular Weight (Monoisotopic): 239.1171

AlogP: 2.27

#Rotatable Bonds: 3

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.92

CX Basic pKa: 1.76

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.48

References

1. Cherukupalli S, Hampannavar GA, Chinnam S, Chandrasekaran B, Sayyad N, Kayamba F, Reddy Aleti R, Karpoormath R..  (2018)  An appraisal on synthetic and pharmaceutical perspectives of pyrazolo[4,3-d]pyrimidine scaffold.,  26  (2): [PMID:29273417] [10.1016/j.bmc.2017.10.012]

Source

Source(1):

• Scientific Literature