bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine

C99H126N18O7S6 — CID 159402065

IUPACbis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(=O)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.CN1CCNCC1
InChIInChI=1S/2C33H42N6O2S2.C28H30N4O3S2.C5H12N2/c2*1-36-14-12-25(13-15-36)33-35-31(23-42-33)30-22-39(43(40,41)28-6-4-3-5-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)38-18-16-37(2)17-19-38;1-31-13-11-20(12-14-31)28-30-26(18-36-28)25-17-32(37(34,35)23-5-3-2-4-6-23)27-24(25)15-21(16-29-27)19-7-9-22(33)10-8-19;1-7-4-2-6-3-5-7/h2*3-7,20-25,27H,8-19H2,1-2H3;2-6,15-20H,7-14H2,1H3;6H,2-5H2,1H3
InChIKeyLNLUPJJDCQBPTN-UHFFFAOYSA-N
MW1872.62 g/mol
LogP15.91
Rot. Bonds17

About bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine

bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine (PubChem CID 159402065) has the molecular formula C99H126N18O7S6 and a molecular weight of 1872.62 g/mol. Its IUPAC name is bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine.

Molecular Properties

Compound Namebis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine
PubChem CID159402065
Molecular FormulaC99H126N18O7S6
Molecular Weight1872.62 g/mol
Exact Mass1870.84
IUPAC Namebis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(=O)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.CN1CCNCC1
InChIInChI=1S/2C33H42N6O2S2.C28H30N4O3S2.C5H12N2/c2*1-36-14-12-25(13-15-36)33-35-31(23-42-33)30-22-39(43(40,41)28-6-4-3-5-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)38-18-16-37(2)17-19-38;1-31-13-11-20(12-14-31)28-30-26(18-36-28)25-17-32(37(34,35)23-5-3-2-4-6-23)27-24(25)15-21(16-29-27)19-7-9-22(33)10-8-19;1-7-4-2-6-3-5-7/h2*3-7,20-25,27H,8-19H2,1-2H3;2-6,15-20H,7-14H2,1H3;6H,2-5H2,1H3
InChIKeyLNLUPJJDCQBPTN-UHFFFAOYSA-N
XLogP15.91
TPSA249.57 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.62
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Analyze bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine with MolForge

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Related Compounds

8-amino-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-1-thia-3-azaspiro[4.5]decan-4-one;5-(2-amino-4-pyridinyl)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-methyl-4-pyridinyl)-1,3-thiazolidin-4-one;2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazolidin-4-one;4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide;2-[(1S)-1-(2-fluorophenyl)ethyl]imino-8-methyl-1-thia-3-azaspiro[4.5]decan-4-one;5-methyl-5-(2-methyl-4-pyridinyl)-2-[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]imino-1,3-thiazolidin-4-one;5-methyl-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]imino-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 157130728
4-[4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine);methane
CID 157361492
Bis(2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine
CID 158151271
bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
CID 158963062
Bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine
CID 159592112
6-[3-cyano-1-(2,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-(3,4-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-methyl-1-(1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 160397353
4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane
CID 160931077
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 160965132
6-[3-cyano-1-(6-cyanopyrimidin-4-yl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-ethyl-1-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-ethyl-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-5-ethyl-1-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 161027184
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]propan-1-one;6-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[5-(trifluoromethyl)pyrazin-2-yl]pyrimidin-4-yl]propan-1-one;(2S,3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-3-carbonitrile
CID 161106230
bis(1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 161263898
6-[3-cyano-1-(4-cyano-1,3-thiazol-2-yl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;2-[4-(cyclobutylsulfonylamino)phenyl]-1-cyclohexyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclohexyl-2-[4-(cyclopropylsulfonylamino)phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 161485507

Frequently Asked Questions

What is the IUPAC name of bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine?
The IUPAC name of bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine (CID 159402065) is bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine.
What is the SMILES notation for bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine?
The canonical SMILES for bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(=O)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.CN1CCNCC1.
What is the InChIKey of bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine?
The InChIKey is LNLUPJJDCQBPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H42N6O2S2.C28H30N4O3S2.C5H12N2/c2*1-36-14-12-25(13-15-36)33-35-31(23-42-33)30-22-39(43(40,41)28-6-4-3-5-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)38-18-16-37(2)17-19-38;1-31-13-11-20(12-14-31)28-30-26(18-36-28)25-17-32(37(34,35)23-5-3-2-4-6-23)27-24(25)15-21(16-29-27)19-7-9-22(33)10-8-19;1-7-4-2-6-3-5-7/h2*3-7,20-25,27H,8-19H2,1-2H3;2-6,15-20H,7-14H2,1H3;6H,2-5H2,1H3.
What are the key properties of bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine?
bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine has a molecular weight of 1872.62 g/mol, XLogP of 15.91, 17 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine is sourced from PubChem (CID 159402065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).