N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C23H26F3N7O3S — CID 142497273

IUPACN-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C23H26F3N7O3S/c1-36-20-13-15(33-11-9-27-10-12-33)7-8-19(20)30-22-28-14-16(23(24,25)26)21(31-22)29-17-5-3-4-6-18(17)32-37(2,34)35/h3-8,13-14,27,32H,9-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyWJFFUIAWNSBALS-UHFFFAOYSA-N
MW537.57 g/mol
LogP3.77
Rot. Bonds8

About N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497273) has the molecular formula C23H26F3N7O3S and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497273
Molecular FormulaC23H26F3N7O3S
Molecular Weight537.57 g/mol
Exact Mass537.18
IUPAC NameN-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C23H26F3N7O3S/c1-36-20-13-15(33-11-9-27-10-12-33)7-8-19(20)30-22-28-14-16(23(24,25)26)21(31-22)29-17-5-3-4-6-18(17)32-37(2,34)35/h3-8,13-14,27,32H,9-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyWJFFUIAWNSBALS-UHFFFAOYSA-N
XLogP3.77
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 91580911
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(2-methoxy-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159110864
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497273) is N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is WJFFUIAWNSBALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O3S/c1-36-20-13-15(33-11-9-27-10-12-33)7-8-19(20)30-22-28-14-16(23(24,25)26)21(31-22)29-17-5-3-4-6-18(17)32-37(2,34)35/h3-8,13-14,27,32H,9-12H2,1-2H3,(H2,28,29,30,31).
What are the key properties of N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 537.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).