4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide

C32H40F3N9O4 — CID 118105678

IUPAC4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)ncc3C(F)(F)F)c(OC)c2)CC1
InChIInChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)22-6-8-25(27(18-22)47-3)38-29-24(32(33,34)35)20-37-30(40-29)39-26-9-7-23(19-28(26)48-4)42-12-10-41(11-13-42)21(2)45/h6-9,18-20H,5,10-17H2,1-4H3,(H,36,46)(H2,37,38,39,40)
InChIKeyPUINVTGINPBEGN-UHFFFAOYSA-N
MW671.73 g/mol
LogP4.52
Rot. Bonds9

About 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide

4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 118105678) has the molecular formula C32H40F3N9O4 and a molecular weight of 671.73 g/mol. Its IUPAC name is 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
PubChem CID118105678
Molecular FormulaC32H40F3N9O4
Molecular Weight671.73 g/mol
Exact Mass671.32
IUPAC Name4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)ncc3C(F)(F)F)c(OC)c2)CC1
InChIInChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)22-6-8-25(27(18-22)47-3)38-29-24(32(33,34)35)20-37-30(40-29)39-26-9-7-23(19-28(26)48-4)42-12-10-41(11-13-42)21(2)45/h6-9,18-20H,5,10-17H2,1-4H3,(H,36,46)(H2,37,38,39,40)
InChIKeyPUINVTGINPBEGN-UHFFFAOYSA-N
XLogP4.52
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.73
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide (CID 118105678) is 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)ncc3C(F)(F)F)c(OC)c2)CC1.
What is the InChIKey of 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is PUINVTGINPBEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)22-6-8-25(27(18-22)47-3)38-29-24(32(33,34)35)20-37-30(40-29)39-26-9-7-23(19-28(26)48-4)42-12-10-41(11-13-42)21(2)45/h6-9,18-20H,5,10-17H2,1-4H3,(H,36,46)(H2,37,38,39,40).
What are the key properties of 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 671.73 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 118105678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).