ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one

C63H98N8O4S — CID 161459824

IUPACethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one
SMILESC.C.CC.CC.CC.CC.CC.CC.CC(=O)CC1CCCC(Cc2ccnc(-c3c[nH]c4ncccc34)n2)C1.CC(=O)CC1CCCC(Cc2ccnc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncccc34)n2)C1
InChIInChI=1S/C28H30N4O3S.C21H24N4O.6C2H6.2CH4/c1-19-8-10-24(11-9-19)36(34,35)32-18-26(25-7-4-13-30-28(25)32)27-29-14-12-23(31-27)17-22-6-3-5-21(16-22)15-20(2)33;1-14(26)10-15-4-2-5-16(11-15)12-17-7-9-23-21(25-17)19-13-24-20-18(19)6-3-8-22-20;6*1-2;;/h4,7-14,18,21-22H,3,5-6,15-17H2,1-2H3;3,6-9,13,15-16H,2,4-5,10-12H2,1H3,(H,22,24);6*1-2H3;2*1H4
InChIKeyWBQNGTSVGGMXJI-UHFFFAOYSA-N
MW1063.60 g/mol
LogP17.14
Rot. Bonds12

About ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one

ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one (PubChem CID 161459824) has the molecular formula C63H98N8O4S and a molecular weight of 1063.60 g/mol. Its IUPAC name is ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Nameethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one
PubChem CID161459824
Molecular FormulaC63H98N8O4S
Molecular Weight1063.60 g/mol
Exact Mass1062.74
IUPAC Nameethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one
SMILESC.C.CC.CC.CC.CC.CC.CC.CC(=O)CC1CCCC(Cc2ccnc(-c3c[nH]c4ncccc34)n2)C1.CC(=O)CC1CCCC(Cc2ccnc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncccc34)n2)C1
InChIInChI=1S/C28H30N4O3S.C21H24N4O.6C2H6.2CH4/c1-19-8-10-24(11-9-19)36(34,35)32-18-26(25-7-4-13-30-28(25)32)27-29-14-12-23(31-27)17-22-6-3-5-21(16-22)15-20(2)33;1-14(26)10-15-4-2-5-16(11-15)12-17-7-9-23-21(25-17)19-13-24-20-18(19)6-3-8-22-20;6*1-2;;/h4,7-14,18,21-22H,3,5-6,15-17H2,1-2H3;3,6-9,13,15-16H,2,4-5,10-12H2,1H3,(H,22,24);6*1-2H3;2*1H4
InChIKeyWBQNGTSVGGMXJI-UHFFFAOYSA-N
XLogP17.14
TPSA166.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.60
LogP ≤ 517.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one with MolForge

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Related Compounds

benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190254
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806653
(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one
CID 159276427
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
3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 162411035
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 158331964
1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 172860520
(5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one
CID 159276423
N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine
CID 158938469
5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(3-methoxycyclohexyl)pyrimidin-4-amine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(3-methoxycyclohexyl)pyrimidin-4-amine;methane
CID 159181069
cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid
CID 160648927
6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile
CID 135145569

Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one?
The IUPAC name of ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one (CID 161459824) is ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one.
What is the SMILES notation for ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one?
The canonical SMILES for ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one is C.C.CC.CC.CC.CC.CC.CC.CC(=O)CC1CCCC(Cc2ccnc(-c3c[nH]c4ncccc34)n2)C1.CC(=O)CC1CCCC(Cc2ccnc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncccc34)n2)C1.
What is the InChIKey of ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one?
The InChIKey is WBQNGTSVGGMXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S.C21H24N4O.6C2H6.2CH4/c1-19-8-10-24(11-9-19)36(34,35)32-18-26(25-7-4-13-30-28(25)32)27-29-14-12-23(31-27)17-22-6-3-5-21(16-22)15-20(2)33;1-14(26)10-15-4-2-5-16(11-15)12-17-7-9-23-21(25-17)19-13-24-20-18(19)6-3-8-22-20;6*1-2;;/h4,7-14,18,21-22H,3,5-6,15-17H2,1-2H3;3,6-9,13,15-16H,2,4-5,10-12H2,1H3,(H,22,24);6*1-2H3;2*1H4.
What are the key properties of ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one?
ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one has a molecular weight of 1063.60 g/mol, XLogP of 17.14, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 161459824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).