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

C32H40F3N9O4 — CID 118105752

IUPAC4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)n3)c(OC)c2)CC1
InChIInChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)23-7-9-26(28(19-23)48-4)39-30-37-20-24(32(33,34)35)29(40-30)38-25-8-6-22(18-27(25)47-3)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)
InChIKeyXRISPDHBHHYSBW-UHFFFAOYSA-N
MW671.73 g/mol
LogP4.52
Rot. Bonds9

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

4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 118105752) has the molecular formula C32H40F3N9O4 and a molecular weight of 671.73 g/mol. Its IUPAC name is 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
PubChem CID118105752
Molecular FormulaC32H40F3N9O4
Molecular Weight671.73 g/mol
Exact Mass671.32
IUPAC Name4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)n3)c(OC)c2)CC1
InChIInChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)23-7-9-26(28(19-23)48-4)39-30-37-20-24(32(33,34)35)29(40-30)38-25-8-6-22(18-27(25)47-3)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)
InChIKeyXRISPDHBHHYSBW-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-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Brigatinib
CID 68165256
Rociletinib
CID 57335384
R-343
CID 10344820
Iruplinalkib
CID 118639856
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
N-(2-(2-(2-Methoxy-4-morpholinophenylamino)-5-fluoropyrimidin-4-ylamino)phenyl)methanesulfonamide
CID 44252884
Jak3-IN-1
CID 92042864
Dclk1-IN-1
CID 134457640
3-Amino-5-(6-(2-((1-isobutylpiperidin-2-yl)methylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858020
Alk-IN-12
CID 56966833
N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 56968072
t-Butyl 4-(4-(4-(3-acrylamidophenoxy)-5-chloropyrimidin-2-ylamino)-3-methoxyphenyl)piperazine-1-carboxylate
CID 57334328

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide (CID 118105752) is 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)n3)c(OC)c2)CC1.
What is the InChIKey of 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is XRISPDHBHHYSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)23-7-9-26(28(19-23)48-4)39-30-37-20-24(32(33,34)35)29(40-30)38-25-8-6-22(18-27(25)47-3)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-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide?
4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-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-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 118105752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).