iruplinalkib   Click here for help

GtoPdb Ligand ID: 11877

Synonyms: example 9 [US10053477B2]
Compound class: Synthetic organic
Comment: The chemical structure for iruplinalkib was revealed in WHO proposed INN list 126 (Jan 2022), in which it was described as a tyrosine kinase inhibitor and antineoplastic agent. It is one of the compounds claimed in Qilu Pharmaceutical's ALK inhibitor patent US10053477B2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.43
Molecular weight 568.25
XLogP 6.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC2(CC1)CCN(CC2)C
Isomeric SMILES Clc1c(nc(nc1)Nc1c(cc(cc1)N1CCC2(CC1)CCN(CC2)C)OC)Nc1c(cccc1)P(=O)(C)C
InChI InChI=1S/C29H38ClN6O2P/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)21-9-10-23(25(19-21)38-2)33-28-31-20-22(30)27(34-28)32-24-7-5-6-8-26(24)39(3,4)37/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34)
InChI Key ZPCCNHQDFZCULN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
International Nonproprietary Names Click here for help
INN number INN
12080 iruplinalkib
Synonyms Click here for help
example 9 [US10053477B2]
Database Links Click here for help
CAS Registry No. 1854943-32-0 (source: WHO INN record)
GtoPdb PubChem SID 461663433
PubChem CID 118639856
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UniChem Compound Search for chemical match using the InChIKey ZPCCNHQDFZCULN-UHFFFAOYSA-N
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