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

ID: ALA4209910

PubChem CID: 16638404

Max Phase: Preclinical

Molecular Formula: C12H19N5

Molecular Weight: 233.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCNc1ncnc2c(C)n[nH]c12

Standard InChI:  InChI=1S/C12H19N5/c1-3-4-5-6-7-13-12-11-10(14-8-15-12)9(2)16-17-11/h8H,3-7H2,1-2H3,(H,16,17)(H,13,14,15)

Standard InChI Key:  SOQNFAQPKAADMI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   23.1936  -17.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1925  -18.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9005  -18.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8987  -16.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073  -17.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6121  -18.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3922  -18.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8695  -17.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3844  -16.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6492  -19.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8963  -16.0133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1874  -15.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4809  -16.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7719  -15.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0655  -16.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3565  -15.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6500  -16.0260    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
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4209910

   7-n-Hexylamino-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: 233.32

Molecular Weight (Monoisotopic): 233.1640

AlogP: 2.65

#Rotatable Bonds: 6

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: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -1.20

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