N-(2-(4-Methylpiperazin-1-yl)-4-methoxy-5-((4-(4-trifluoromethylbenzamido)pyrimidin-2-yl)-amino)phenyl)acrylamide

ID: ALA4540295

PubChem CID: 155549934

Max Phase: Preclinical

Molecular Formula: C27H28F3N7O3

Molecular Weight: 555.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c(OC)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C27H28F3N7O3/c1-4-24(38)32-19-15-20(22(40-3)16-21(19)37-13-11-36(2)12-14-37)33-26-31-10-9-23(35-26)34-25(39)17-5-7-18(8-6-17)27(28,29)30/h4-10,15-16H,1,11-14H2,2-3H3,(H,32,38)(H2,31,33,34,35,39)

Standard InChI Key:  XKWRCIFNOMMIOC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540295

   ---

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: 555.56

Molecular Weight (Monoisotopic): 555.2206

AlogP: 4.38

#Rotatable Bonds: 8

Polar Surface Area: 111.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 7.56

CX LogP: 4.52

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.42

References

1. Chen L, Chi F, Wang T, Wang N, Li W, Liu K, Shu X, Ma X, Xu Y..  (2018)  The synthesis of 4-arylamido-2-arylaminoprimidines as potent EGFR T790M/L858R inhibitors for NSCLC.,  26  (23-24): [PMID:30471829] [10.1016/j.bmc.2018.11.009]

Source

Source(1):

• Scientific Literature