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CAS 1397922-61-0 Pyrotinib Maleate molecular structure lightbox
CAS RN: 1397922-61-0

Pyrotinib Maleate

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  • Product code: starshine_CAS1397922-61-0
  • Purity/Analytical Methods: >99.0%
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1397922-61-0 / bis((Z)-but-2-enedioic acid);(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

Standard CAS: 1397922-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1397922-61-0
Multi CAS
No
Molecular Formula
C40H39ClN6O11
Molecular Weight
815.200000
Exact Mass
814.236534
SMILES
CCOC1=C(C=C2C(=C(C=NC2=C1)C#N)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)NC(=O)/C=C/[C@@H]5N(CCC5)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C32H31ClN6O3.2C4H4O4/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23;2*5-3(6)1-2-4(7)8/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40);2*1-2H,(H,5,6)(H,7,8)/b12-10+;2*2-1-/t24-;;/m1../s1
InChIKey
KLHFGQSCVQPTIN-XUZAKNADSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
22
Fraction Csp3
0.2
Rotatable bonds
14
H-bond acceptors
12
H-bond donors
6
Molar refractivity
213.18
TPSA
261.6

LogP / Solubility

WLOGP
5.89
MLOGP
5.26
XLogP3
5.89
Consensus LogP
5.68
Log S (ESOL)
-7.96
Class (ESOL)
Insoluble
Log S (Ali)
-10.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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