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

ID: ALA307026

Chembl Id: CHEMBL307026

PubChem CID: 10848423

Max Phase: Preclinical

Molecular Formula: C15H16N4

Molecular Weight: 252.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1

Standard InChI:  InChI=1S/C15H16N4/c1-9-5-4-6-12(7-9)19-15-13-10(2)11(3)18-14(13)16-8-17-15/h4-8H,1-3H3,(H2,16,17,18,19)

Standard InChI Key:  AHLNGYPZYMUEFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA307026

   (5,6-Dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-m-tolyl-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: 252.32

Molecular Weight (Monoisotopic): 252.1375

AlogP: 3.63

#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: 5.41

CX LogP: 3.78

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.35

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