N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide

C27H27ClF3N7O2 — CID 141464443

IUPACN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1)C(F)(F)F
InChIInChI=1S/C27H27ClF3N7O2/c1-16-13-21(7-8-23(16)38-11-9-37(10-12-38)18(3)39)35-26-32-15-22(28)24(36-26)33-19-5-4-6-20(14-19)34-25(40)17(2)27(29,30)31/h4-8,13-15H,2,9-12H2,1,3H3,(H,34,40)(H2,32,33,35,36)
InChIKeyMULOWHWEWWXZPZ-UHFFFAOYSA-N
MW574.01 g/mol
LogP5.65
Rot. Bonds7

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide (PubChem CID 141464443) has the molecular formula C27H27ClF3N7O2 and a molecular weight of 574.01 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
PubChem CID141464443
Molecular FormulaC27H27ClF3N7O2
Molecular Weight574.01 g/mol
Exact Mass573.19
IUPAC NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1)C(F)(F)F
InChIInChI=1S/C27H27ClF3N7O2/c1-16-13-21(7-8-23(16)38-11-9-37(10-12-38)18(3)39)35-26-32-15-22(28)24(36-26)33-19-5-4-6-20(14-19)34-25(40)17(2)27(29,30)31/h4-8,13-15H,2,9-12H2,1,3H3,(H,34,40)(H2,32,33,35,36)
InChIKeyMULOWHWEWWXZPZ-UHFFFAOYSA-N
XLogP5.65
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.01
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 46213940
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464433
N-[4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164619885
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide
CID 139555788
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
CID 145279170
CID 145279170
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide (CID 141464443) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide is C=C(C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1)C(F)(F)F.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide?
The InChIKey is MULOWHWEWWXZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O2/c1-16-13-21(7-8-23(16)38-11-9-37(10-12-38)18(3)39)35-26-32-15-22(28)24(36-26)33-19-5-4-6-20(14-19)34-25(40)17(2)27(29,30)31/h4-8,13-15H,2,9-12H2,1,3H3,(H,34,40)(H2,32,33,35,36).
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 574.01 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 141464443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).