7-cyclopentyl-N-(3-methoxyphenyl)-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

ID: ALA4743047

PubChem CID: 162646844

Max Phase: Preclinical

Molecular Formula: C28H32N8O2

Molecular Weight: 512.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)c1

Standard InChI:  InChI=1S/C28H32N8O2/c1-38-23-8-4-5-20(16-23)32-27(37)24-15-19-17-31-28(34-26(19)36(24)21-6-2-3-7-21)33-25-10-9-22(18-30-25)35-13-11-29-12-14-35/h4-5,8-10,15-18,21,29H,2-3,6-7,11-14H2,1H3,(H,32,37)(H,30,31,33,34)

Standard InChI Key:  NMXTWKFAOLSJAL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743047

   ---

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: 512.62

Molecular Weight (Monoisotopic): 512.2648

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 109.23

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.56

CX Basic pKa: 8.86

CX LogP: 4.02

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.50

References

1. Shi X,Quan Y,Wang Y,Wang Y,Li Y.  (2021)  Design, synthesis, and biological evaluation of 2,6,7-substituted pyrrolo[2,3-d]pyrimidines as cyclin dependent kinase inhibitor in pancreatic cancer cells.,  33  [PMID:33316409] [10.1016/j.bmcl.2020.127725]

Source

Source(1):

• Scientific Literature