1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone

C36H41ClN8O4 — CID 72546960

IUPAC1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OCc2ccccc2)n1
InChIInChI=1S/C36H41ClN8O4/c1-25(46)42-13-17-44(18-14-42)28-9-11-31(33(21-28)48-3)40-36-38-23-30(37)35(41-36)39-32-12-10-29(45-19-15-43(16-20-45)26(2)47)22-34(32)49-24-27-7-5-4-6-8-27/h4-12,21-23H,13-20,24H2,1-3H3,(H2,38,39,40,41)
InChIKeyRVSHOOVYCIJMFC-UHFFFAOYSA-N
MW685.23 g/mol
LogP5.54
Rot. Bonds10

About 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 72546960) has the molecular formula C36H41ClN8O4 and a molecular weight of 685.23 g/mol. Its IUPAC name is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone
PubChem CID72546960
Molecular FormulaC36H41ClN8O4
Molecular Weight685.23 g/mol
Exact Mass684.29
IUPAC Name1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OCc2ccccc2)n1
InChIInChI=1S/C36H41ClN8O4/c1-25(46)42-13-17-44(18-14-42)28-9-11-31(33(21-28)48-3)40-36-38-23-30(37)35(41-36)39-32-12-10-29(45-19-15-43(16-20-45)26(2)47)22-34(32)49-24-27-7-5-4-6-8-27/h4-12,21-23H,13-20,24H2,1-3H3,(H2,38,39,40,41)
InChIKeyRVSHOOVYCIJMFC-UHFFFAOYSA-N
XLogP5.54
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.23
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone (CID 72546960) is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OCc2ccccc2)n1.
What is the InChIKey of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is RVSHOOVYCIJMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN8O4/c1-25(46)42-13-17-44(18-14-42)28-9-11-31(33(21-28)48-3)40-36-38-23-30(37)35(41-36)39-32-12-10-29(45-19-15-43(16-20-45)26(2)47)22-34(32)49-24-27-7-5-4-6-8-27/h4-12,21-23H,13-20,24H2,1-3H3,(H2,38,39,40,41).
What are the key properties of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 685.23 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 72546960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).