5,6-bis(4-methoxyphenyl)-7-(3-(trifluoromethyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ID: ALA5287654

Chembl Id: CHEMBL5287654

Max Phase: Preclinical

Molecular Formula: C27H21F3N4O2

Molecular Weight: 490.49

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(-c3ccc(OC)cc3)n(-c3cccc(C(F)(F)F)c3)c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C27H21F3N4O2/c1-35-20-10-6-16(7-11-20)22-23-25(31)32-15-33-26(23)34(19-5-3-4-18(14-19)27(28,29)30)24(22)17-8-12-21(36-2)13-9-17/h3-15H,1-2H3,(H2,31,32,33)

Standard InChI Key:  NXZNPUVLCPOOOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287654

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.49

Molecular Weight (Monoisotopic): 490.1617

AlogP: 6.37

#Rotatable Bonds: 5

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.64

CX LogP: 5.94

CX LogD: 5.93

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.85

References

1. Li Petri G, Spanò V, Spatola R, Holl R, Raimondi MV, Barraja P, Montalbano A..  (2020)  Bioactive pyrrole-based compounds with target selectivity.,  208  [PMID:32916311] [10.1016/j.ejmech.2020.112783]

Source

Source(1):

• Scientific Literature