1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone

C29H36ClN7O2 — CID 177118042

IUPAC1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1cc(N2CCN(CC3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIInChI=1S/C29H36ClN7O2/c1-20(38)23-5-3-4-6-25(23)33-28-24(30)18-32-29(35-28)34-26-8-7-22(17-27(26)39-2)37-15-13-36(14-16-37)19-21-9-11-31-12-10-21/h3-8,17-18,21,31H,9-16,19H2,1-2H3,(H2,32,33,34,35)
InChIKeyWJBPLYWUHOQNEV-UHFFFAOYSA-N
MW550.11 g/mol
LogP4.95
Rot. Bonds9

About 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 177118042) has the molecular formula C29H36ClN7O2 and a molecular weight of 550.11 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID177118042
Molecular FormulaC29H36ClN7O2
Molecular Weight550.11 g/mol
Exact Mass549.26
IUPAC Name1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1cc(N2CCN(CC3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIInChI=1S/C29H36ClN7O2/c1-20(38)23-5-3-4-6-25(23)33-28-24(30)18-32-29(35-28)34-26-8-7-22(17-27(26)39-2)37-15-13-36(14-16-37)19-21-9-11-31-12-10-21/h3-8,17-18,21,31H,9-16,19H2,1-2H3,(H2,32,33,34,35)
InChIKeyWJBPLYWUHOQNEV-UHFFFAOYSA-N
XLogP4.95
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.11
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
2-[[5-chloro-2-[2-methoxy-4-[4-(10-oxododecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507901
2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507898
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
N-[2-[[2-[4-[4-[[1-(2-aminoacetyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754287
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754316
benzyl 4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169087008
3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione
CID 170181910

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 177118042) is 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone is COc1cc(N2CCN(CC3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1.
What is the InChIKey of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is WJBPLYWUHOQNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O2/c1-20(38)23-5-3-4-6-25(23)33-28-24(30)18-32-29(35-28)34-26-8-7-22(17-27(26)39-2)37-15-13-36(14-16-37)19-21-9-11-31-12-10-21/h3-8,17-18,21,31H,9-16,19H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 550.11 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 177118042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).