N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C23H23F3N6O3S — CID 11634990

IUPACN-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc4c(c3)NC(=O)CC4)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C23H23F3N6O3S/c1-32(36(2,34)35)17-5-3-4-14(10-17)12-27-21-18(23(24,25)26)13-28-22(31-21)29-16-8-6-15-7-9-20(33)30-19(15)11-16/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyGOOCHIYRIBWLTF-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.13
Rot. Bonds7

About N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 11634990) has the molecular formula C23H23F3N6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID11634990
Molecular FormulaC23H23F3N6O3S
Molecular Weight520.54 g/mol
Exact Mass520.15
IUPAC NameN-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc4c(c3)NC(=O)CC4)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C23H23F3N6O3S/c1-32(36(2,34)35)17-5-3-4-14(10-17)12-27-21-18(23(24,25)26)13-28-22(31-21)29-16-8-6-15-7-9-20(33)30-19(15)11-16/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyGOOCHIYRIBWLTF-UHFFFAOYSA-N
XLogP4.13
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[3-[methyl(methylsulfonyl)amino]-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11996007
N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11642972
N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11534293
N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 172610371
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 91069880
3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid
CID 139290997
N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 172610631
N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 168871051
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
CID 11996298
N-methyl-N-[3-methyl-4-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11996440
N-methyl-N-[3-methyl-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-pyridinyl]methanesulfonamide
CID 11692139
N-methyl-N-[4-methyl-3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11577243

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 11634990) is N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1cccc(CNc2nc(Nc3ccc4c(c3)NC(=O)CC4)ncc2C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is GOOCHIYRIBWLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3S/c1-32(36(2,34)35)17-5-3-4-14(10-17)12-27-21-18(23(24,25)26)13-28-22(31-21)29-16-8-6-15-7-9-20(33)30-19(15)11-16/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,30,33)(H2,27,28,29,31).
What are the key properties of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 520.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11634990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).