(7-cyclopentyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(piperidin-1-yl)methanone

ID: ALA4777302

PubChem CID: 162643397

Max Phase: Preclinical

Molecular Formula: C26H34N8O

Molecular Weight: 474.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1)N1CCCCC1

Standard InChI:  InChI=1S/C26H34N8O/c35-25(33-12-4-1-5-13-33)22-16-19-17-29-26(31-24(19)34(22)20-6-2-3-7-20)30-23-9-8-21(18-28-23)32-14-10-27-11-15-32/h8-9,16-18,20,27H,1-7,10-15H2,(H,28,29,30,31)

Standard InChI Key:  CQDXHMWJWCDKSB-UHFFFAOYSA-N

Molfile:  

 
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 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777302

   ---

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: 474.61

Molecular Weight (Monoisotopic): 474.2856

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 91.21

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 8.86

CX LogP: 3.23

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.36

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