(5,6-Dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(3-fluoro-phenyl)-amine

ID: ALA308582

Chembl Id: CHEMBL308582

PubChem CID: 10729749

Max Phase: Preclinical

Molecular Formula: C14H13FN4

Molecular Weight: 256.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ncnc(Nc3cccc(F)c3)c2c1C

Standard InChI:  InChI=1S/C14H13FN4/c1-8-9(2)18-13-12(8)14(17-7-16-13)19-11-5-3-4-10(15)6-11/h3-7H,1-2H3,(H2,16,17,18,19)

Standard InChI Key:  QQBKALJLRAEGBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA308582

   (5,6-Dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(3-fluoro-phenyl)-amine

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: 256.28

Molecular Weight (Monoisotopic): 256.1124

AlogP: 3.46

#Rotatable Bonds: 2

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.18

CX LogP: 3.41

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.56

References

1. Traxler PM, Furet P, Mett H, Buchdunger E, Meyer T, Lydon N..  (1996)  4-(Phenylamino)pyrrolopyrimidines: potent and selective, ATP site directed inhibitors of the EGF-receptor protein tyrosine kinase.,  39  (12): [PMID:8691423] [10.1021/jm960118j]

Source

Source(1):

• Scientific Literature