tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine

C58H65F6N9O6S2 — CID 159555457

IUPACtert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CC(c3nc(C)c(F)c(N[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)N2CC(c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C31H36F3N5O4S.C27H29F3N4O2S/c1-17-9-11-22(12-10-17)44(41,42)39-16-24(23-13-19(32)14-25(33)27(23)39)28-35-18(2)26(34)29(38-28)36-20-7-6-8-21(15-20)37-30(40)43-31(3,4)5;1-15-7-9-20(10-8-15)37(35,36)34-14-22(21-12-18(28)13-23(29)25(21)34)26-31-17(3)24(30)27(33-26)32-19-6-4-5-16(2)11-19/h9-14,20-21,24H,6-8,15-16H2,1-5H3,(H,37,40)(H,35,36,38);7-10,12-13,16,19,22H,4-6,11,14H2,1-3H3,(H,31,32,33)/t20-,21+,24?;16-,19+,22?/m01/s1
InChIKeyMFXWLIQJHIEEQV-BJOOGMCBSA-N
MW1162.34 g/mol
LogP11.94
Rot. Bonds11

About tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine

tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine (PubChem CID 159555457) has the molecular formula C58H65F6N9O6S2 and a molecular weight of 1162.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine
PubChem CID159555457
Molecular FormulaC58H65F6N9O6S2
Molecular Weight1162.34 g/mol
Exact Mass1161.44
IUPAC Nametert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CC(c3nc(C)c(F)c(N[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)N2CC(c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C31H36F3N5O4S.C27H29F3N4O2S/c1-17-9-11-22(12-10-17)44(41,42)39-16-24(23-13-19(32)14-25(33)27(23)39)28-35-18(2)26(34)29(38-28)36-20-7-6-8-21(15-20)37-30(40)43-31(3,4)5;1-15-7-9-20(10-8-15)37(35,36)34-14-22(21-12-18(28)13-23(29)25(21)34)26-31-17(3)24(30)27(33-26)32-19-6-4-5-16(2)11-19/h9-14,20-21,24H,6-8,15-16H2,1-5H3,(H,37,40)(H,35,36,38);7-10,12-13,16,19,22H,4-6,11,14H2,1-3H3,(H,31,32,33)/t20-,21+,24?;16-,19+,22?/m01/s1
InChIKeyMFXWLIQJHIEEQV-BJOOGMCBSA-N
XLogP11.94
TPSA188.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.34
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine with MolForge

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Related Compounds

tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 129181815
tert-butyl N-[3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 77385323
3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea
CID 67988121
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
CID 113247870
cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
CID 140961512
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 159660412
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
tert-butyl N-[3-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexyl]carbamate
CID 113263051
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine (CID 159555457) is tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)N2CC(c3nc(C)c(F)c(N[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1ccc(S(=O)(=O)N2CC(c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine?
The InChIKey is MFXWLIQJHIEEQV-BJOOGMCBSA-N. The full InChI is InChI=1S/C31H36F3N5O4S.C27H29F3N4O2S/c1-17-9-11-22(12-10-17)44(41,42)39-16-24(23-13-19(32)14-25(33)27(23)39)28-35-18(2)26(34)29(38-28)36-20-7-6-8-21(15-20)37-30(40)43-31(3,4)5;1-15-7-9-20(10-8-15)37(35,36)34-14-22(21-12-18(28)13-23(29)25(21)34)26-31-17(3)24(30)27(33-26)32-19-6-4-5-16(2)11-19/h9-14,20-21,24H,6-8,15-16H2,1-5H3,(H,37,40)(H,35,36,38);7-10,12-13,16,19,22H,4-6,11,14H2,1-3H3,(H,31,32,33)/t20-,21+,24?;16-,19+,22?/m01/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine?
tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine has a molecular weight of 1162.34 g/mol, XLogP of 11.94, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 159555457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).