N5-(2-chloro-4-methoxyphenyl)-6-methyl-N7,N7-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

ID: ALA1828889

Chembl Id: CHEMBL1828889

PubChem CID: 11383650

Max Phase: Preclinical

Molecular Formula: C20H26ClN5O

Molecular Weight: 387.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12

Standard InChI:  InChI=1S/C20H26ClN5O/c1-5-11-25(12-6-2)20-14(3)19(24-18-9-10-22-26(18)20)23-17-8-7-15(27-4)13-16(17)21/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,24)

Standard InChI Key:  BITPGBVYMGUDFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1828889

   5-N-(2-chloro-4-methoxyphenyl)-6-methyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

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: 387.92

Molecular Weight (Monoisotopic): 387.1826

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 54.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.76

References

1. Saito T, Obitsu T, Minamoto C, Sugiura T, Matsumura N, Ueno S, Kishi A, Katsumata S, Nakai H, Toda M..  (2011)  Pyrazolo[1,5-a]pyrimidines, triazolo[1,5-a]pyrimidines and their tricyclic derivatives as corticotropin-releasing factor 1 (CRF₁) receptor antagonists.,  19  (20): [PMID:21930387] [10.1016/j.bmc.2011.08.055]

Source

Source(1):

• Scientific Literature