(rac-2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[4'-(morpholin-4-yl)biphenyl-4-yl]amino}pyrimidine-5-carboxamide)

ID: ALA4456322

PubChem CID: 57471962

Max Phase: Preclinical

Molecular Formula: C27H33N7O2

Molecular Weight: 487.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2ccc(N3CCOCC3)cc2)cc1

Standard InChI:  InChI=1S/C27H33N7O2/c28-23-3-1-2-4-24(23)32-27-30-17-22(25(29)35)26(33-27)31-20-9-5-18(6-10-20)19-7-11-21(12-8-19)34-13-15-36-16-14-34/h5-12,17,23-24H,1-4,13-16,28H2,(H2,29,35)(H2,30,31,32,33)/t23-,24+/m0/s1

Standard InChI Key:  MHROCFGPXVNJFS-BJKOFHAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4456322

   US9579320, Example 174

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 487.61

Molecular Weight (Monoisotopic): 487.2696

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 131.42

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 9.91

CX LogP: 4.54

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.19

References

1.  (2016)  Diamino heterocyclic carboxamide compound, 

Source

Source(1):

• Patent Bioactivity Data