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

C20H19F3N8O3S — CID 11996298

IUPACN-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
SMILESCN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C20H19F3N8O3S/c1-31(35(2,33)34)16-5-6-24-15(29-16)10-25-18-13(20(21,22)23)9-26-19(30-18)27-12-3-4-14-11(7-12)8-17(32)28-14/h3-7,9H,8,10H2,1-2H3,(H,28,32)(H2,25,26,27,30)
InChIKeyBJRRXLJCIAUKMM-UHFFFAOYSA-N
MW508.49 g/mol
LogP2.53
Rot. Bonds7

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

N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide (PubChem CID 11996298) has the molecular formula C20H19F3N8O3S and a molecular weight of 508.49 g/mol. Its IUPAC name is N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
PubChem CID11996298
Molecular FormulaC20H19F3N8O3S
Molecular Weight508.49 g/mol
Exact Mass508.13
IUPAC NameN-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
SMILESCN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C20H19F3N8O3S/c1-31(35(2,33)34)16-5-6-24-15(29-16)10-25-18-13(20(21,22)23)9-26-19(30-18)27-12-3-4-14-11(7-12)8-17(32)28-14/h3-7,9H,8,10H2,1-2H3,(H,28,32)(H2,25,26,27,30)
InChIKeyBJRRXLJCIAUKMM-UHFFFAOYSA-N
XLogP2.53
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Defactinib
CID 25117126
PF-562271
CID 11713159
N-Methyl-N-(2-(((2-((2-oxo-2,3-dihydro-1H-indol-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 11598628
PF-562271 besylate
CID 16118986
Bcl6-IN-7
CID 137348674
US10450297, Example 53
CID 57584626
CID 134155909
CID 134155909
25-(Methylsulfonyl)-8-(Trifluoromethyl)-5,17,18,21,22,23,24,25-Octahydro-12h-7,11-(Azeno)-16,13-(Metheno)pyrido[3,2-I]pyrrolo[1,2-Q][1,3,7,11,17]pentaazacyclohenicosin-20(6h)-One
CID 134130812
N-methyl-N-(2-((2-(1-oxoisoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563037
N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 70696131
N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
CID 155538441
5-(4-(Benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)indolin-2-one
CID 11502189

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide?
The IUPAC name of 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) is N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide is CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide?
The InChIKey is BJRRXLJCIAUKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O3S/c1-31(35(2,33)34)16-5-6-24-15(29-16)10-25-18-13(20(21,22)23)9-26-19(30-18)27-12-3-4-14-11(7-12)8-17(32)28-14/h3-7,9H,8,10H2,1-2H3,(H,28,32)(H2,25,26,27,30).
What are the key properties of N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide?
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide has a molecular weight of 508.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 11996298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).