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

ID: ALA4202508

PubChem CID: 21502221

Max Phase: Preclinical

Molecular Formula: C11H17N5

Molecular Weight: 219.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2c(NCCC(C)C)ncnc12

Standard InChI:  InChI=1S/C11H17N5/c1-7(2)4-5-12-11-10-9(13-6-14-11)8(3)15-16-10/h6-7H,4-5H2,1-3H3,(H,15,16)(H,12,13,14)

Standard InChI Key:  WYSHMZZQNOKGRO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   31.6957   -3.5989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6946   -4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4026   -4.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4008   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1094   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1142   -4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8943   -4.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3716   -3.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8865   -3.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1513   -5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3984   -2.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6894   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9830   -2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2740   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5675   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2716   -1.1534    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  1  0
 14 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4202508

   3-Methyl-7-(3-methylbutylamino)pyrazolo(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: 219.29

Molecular Weight (Monoisotopic): 219.1484

AlogP: 2.12

#Rotatable Bonds: 4

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: 10.95

CX Basic pKa: 1.77

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.32

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