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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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).