N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C54H57ClF6N14O6 — CID 158098734

IUPACN-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESC=CC(=O)Cc1cccc(N)n1.C=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)n1.COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C27H28F3N7O3.C18H19ClF3N5O2.C9H10N2O/c1-4-25(39)35-24-7-5-6-18(32-24)14-22-20(27(28,29)30)16-31-26(34-22)33-21-9-8-19(15-23(21)40-3)37-12-10-36(11-13-37)17(2)38;1-11(28)26-5-7-27(8-6-26)12-3-4-14(15(9-12)29-2)24-17-23-10-13(16(19)25-17)18(20,21)22;1-2-8(12)6-7-4-3-5-9(10)11-7/h4-9,15-16H,1,10-14H2,2-3H3,(H,31,33,34)(H,32,35,39);3-4,9-10H,5-8H2,1-2H3,(H,23,24,25);2-5H,1,6H2,(H2,10,11)
InChIKeyFOZKPFBJPVNOAX-UHFFFAOYSA-N
MW1147.58 g/mol
LogP8.56
Rot. Bonds15

About N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 158098734) has the molecular formula C54H57ClF6N14O6 and a molecular weight of 1147.58 g/mol. Its IUPAC name is N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound NameN-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID158098734
Molecular FormulaC54H57ClF6N14O6
Molecular Weight1147.58 g/mol
Exact Mass1146.42
IUPAC NameN-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESC=CC(=O)Cc1cccc(N)n1.C=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)n1.COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C27H28F3N7O3.C18H19ClF3N5O2.C9H10N2O/c1-4-25(39)35-24-7-5-6-18(32-24)14-22-20(27(28,29)30)16-31-26(34-22)33-21-9-8-19(15-23(21)40-3)37-12-10-36(11-13-37)17(2)38;1-11(28)26-5-7-27(8-6-26)12-3-4-14(15(9-12)29-2)24-17-23-10-13(16(19)25-17)18(20,21)22;1-2-8(12)6-7-4-3-5-9(10)11-7/h4-9,15-16H,1,10-14H2,2-3H3,(H,31,33,34)(H,32,35,39);3-4,9-10H,5-8H2,1-2H3,(H,23,24,25);2-5H,1,6H2,(H2,10,11)
InChIKeyFOZKPFBJPVNOAX-UHFFFAOYSA-N
XLogP8.56
TPSA239.15 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.58
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-[3-[6-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202930
2-[[5-Chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide
CID 127049148
3-(3-(2-(4-(4-(4-acetylpiperazin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-N-(2,6-difluorophenyl)benzamide
CID 44571819
1-[4-[[5-Chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155517980
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202931
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185984
2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
CID 127049149
N-(2,6-difluorophenyl)-3-[3-(2-{[4-{4-[4-(2-fluoroethyl)-1-piperazinyl]-1-piperidinyl}-2-(methyloxy)phenyl]amino}-4-pyrimidinyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452611
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452903
3-[3-(2-{[4-(1,4'-bipiperidin-1'-yl)-2-(methyloxy)phenyl]amino}-4-pyrimidinyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452959
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59453008
N-(2,6-difluorophenyl)-3-[7-fluoro-3-(2-{[4-{4-[4-(2-fluoroethyl)-1-piperazinyl]-1-piperidinyl}-2-(methyloxy)phenyl]amino}-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59860249

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 158098734) is N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is C=CC(=O)Cc1cccc(N)n1.C=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)n1.COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is FOZKPFBJPVNOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3.C18H19ClF3N5O2.C9H10N2O/c1-4-25(39)35-24-7-5-6-18(32-24)14-22-20(27(28,29)30)16-31-26(34-22)33-21-9-8-19(15-23(21)40-3)37-12-10-36(11-13-37)17(2)38;1-11(28)26-5-7-27(8-6-26)12-3-4-14(15(9-12)29-2)24-17-23-10-13(16(19)25-17)18(20,21)22;1-2-8(12)6-7-4-3-5-9(10)11-7/h4-9,15-16H,1,10-14H2,2-3H3,(H,31,33,34)(H,32,35,39);3-4,9-10H,5-8H2,1-2H3,(H,23,24,25);2-5H,1,6H2,(H2,10,11).
What are the key properties of N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 1147.58 g/mol, XLogP of 8.56, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-pyridinyl]prop-2-enamide;1-(6-amino-2-pyridinyl)but-3-en-2-one;1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158098734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).