6-Acetyl-8-cyclopentyl-2-[5-(2,6-dimethyl-morpholin-4-yl)-pyridin-2-ylamino]-5-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

ID: ALA3960034

PubChem CID: 5330304

Max Phase: Preclinical

Molecular Formula: C26H32N6O3

Molecular Weight: 476.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(C)OC(C)C4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C26H32N6O3/c1-15-13-31(14-16(2)35-15)20-9-10-22(27-11-20)29-26-28-12-21-17(3)23(18(4)33)25(34)32(24(21)30-26)19-7-5-6-8-19/h9-12,15-16,19H,5-8,13-14H2,1-4H3,(H,27,28,29,30)

Standard InChI Key:  NVURUIMJTOVZJR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  8 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3960034

   6-acetyl-8-cyclopentyl-2-[5-(2,6-dimethyl-morpholin-4-yl)-pyridin-2-ylamino]-5-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

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: 476.58

Molecular Weight (Monoisotopic): 476.2536

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 102.24

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.33

CX Basic pKa: 3.52

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -1.10

References

1.  (2003)  2-(Pyridin-2-ylamino)-pyrido[2,3-d]pyrimidin-7-ones, 

Source

Source(1):

• Patent Bioactivity Data