(R)-6-(2-Ethoxyphenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ID: ALA4776396

Chembl Id: CHEMBL4776396

PubChem CID: 162643734

Max Phase: Preclinical

Molecular Formula: C22H22N4O2

Molecular Weight: 374.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1

Standard InChI:  InChI=1S/C22H22N4O2/c1-2-28-20-11-7-6-10-16(20)18-12-17-21(25-18)23-14-24-22(17)26-19(13-27)15-8-4-3-5-9-15/h3-12,14,19,27H,2,13H2,1H3,(H2,23,24,25,26)/t19-/m1/s1

Standard InChI Key:  XGOCGWIKFJGMTM-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4776396

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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: 374.44

Molecular Weight (Monoisotopic): 374.1743

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 83.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.01

CX Basic pKa: 6.37

CX LogP: 3.44

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -0.60

References

1. Han J,Henriksen S,Nørsett KG,Sundby E,Hoff BH.  (2016)  Balancing potency, metabolic stability and permeability in pyrrolopyrimidine-based EGFR inhibitors.,  124  [PMID:27614407] [10.1016/j.ejmech.2016.08.068]

Source

Source(1):

• Scientific Literature