N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

C28H32F3N7O4S — CID 155553696

IUPACN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2Cc3cccc(N(C)S(C)(=O)=O)c3C2)n1
InChIInChI=1S/C28H32F3N7O4S/c1-18(39)36-10-12-37(13-11-36)20-8-9-23(25(14-20)42-3)33-27-32-15-22(28(29,30)31)26(34-27)38-16-19-6-5-7-24(21(19)17-38)35(2)43(4,40)41/h5-9,14-15H,10-13,16-17H2,1-4H3,(H,32,33,34)
InChIKeyJWDRCYFLQYYAEH-UHFFFAOYSA-N
MW619.67 g/mol
LogP3.83
Rot. Bonds7

About N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (PubChem CID 155553696) has the molecular formula C28H32F3N7O4S and a molecular weight of 619.67 g/mol. Its IUPAC name is N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
PubChem CID155553696
Molecular FormulaC28H32F3N7O4S
Molecular Weight619.67 g/mol
Exact Mass619.22
IUPAC NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2Cc3cccc(N(C)S(C)(=O)=O)c3C2)n1
InChIInChI=1S/C28H32F3N7O4S/c1-18(39)36-10-12-37(13-11-36)20-8-9-23(25(14-20)42-3)33-27-32-15-22(28(29,30)31)26(34-27)38-16-19-6-5-7-24(21(19)17-38)35(2)43(4,40)41/h5-9,14-15H,10-13,16-17H2,1-4H3,(H,32,33,34)
InChIKeyJWDRCYFLQYYAEH-UHFFFAOYSA-N
XLogP3.83
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (CID 155553696) is N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2Cc3cccc(N(C)S(C)(=O)=O)c3C2)n1.
What is the InChIKey of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The InChIKey is JWDRCYFLQYYAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4S/c1-18(39)36-10-12-37(13-11-36)20-8-9-23(25(14-20)42-3)33-27-32-15-22(28(29,30)31)26(34-27)38-16-19-6-5-7-24(21(19)17-38)35(2)43(4,40)41/h5-9,14-15H,10-13,16-17H2,1-4H3,(H,32,33,34).
What are the key properties of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide has a molecular weight of 619.67 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 155553696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).