N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C24H26F3N7O5S2 — CID 11642972

IUPACN-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1cc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)cc(NCS(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C24H26F3N7O5S2/c1-34(41(3,38)39)18-7-14(6-17(10-18)30-13-40(2,36)37)11-28-22-19(24(25,26)27)12-29-23(33-22)31-16-4-5-20-15(8-16)9-21(35)32-20/h4-8,10,12,30H,9,11,13H2,1-3H3,(H,32,35)(H2,28,29,31,33)
InChIKeyAJLULNRILGLMQJ-UHFFFAOYSA-N
MW613.64 g/mol
LogP3.16
Rot. Bonds10

About N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 11642972) has the molecular formula C24H26F3N7O5S2 and a molecular weight of 613.64 g/mol. Its IUPAC name is N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID11642972
Molecular FormulaC24H26F3N7O5S2
Molecular Weight613.64 g/mol
Exact Mass613.14
IUPAC NameN-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1cc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)cc(NCS(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C24H26F3N7O5S2/c1-34(41(3,38)39)18-7-14(6-17(10-18)30-13-40(2,36)37)11-28-22-19(24(25,26)27)12-29-23(33-22)31-16-4-5-20-15(8-16)9-21(35)32-20/h4-8,10,12,30H,9,11,13H2,1-3H3,(H,32,35)(H2,28,29,31,33)
InChIKeyAJLULNRILGLMQJ-UHFFFAOYSA-N
XLogP3.16
TPSA162.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of 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) is N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1cc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)cc(NCS(C)(=O)=O)c1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is AJLULNRILGLMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O5S2/c1-34(41(3,38)39)18-7-14(6-17(10-18)30-13-40(2,36)37)11-28-22-19(24(25,26)27)12-29-23(33-22)31-16-4-5-20-15(8-16)9-21(35)32-20/h4-8,10,12,30H,9,11,13H2,1-3H3,(H,32,35)(H2,28,29,31,33).
What are the key properties of N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 613.64 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(methylsulfonylmethylamino)-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11642972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).