1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride

C127H136Cl3N23O18S4 — CID 158258683

About 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride

1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride (PubChem CID 158258683) has the molecular formula C127H136Cl3N23O18S4 and a molecular weight of 2508.26 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride
• PubChem CID: 158258683
• Molecular Formula: C127H136Cl3N23O18S4
• Molecular Weight: 2508.26 g/mol
• Exact Mass: 2504.84
• IUPAC Name: 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride
• SMILES: CN(C)C/C=C/C(=O)O.CO.Cl.NC1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.NC1CCCC(N)C1.Nc1ccc(C(=O)CC2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1.O=C(CC1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1)c1ccc([N+](=O)[O-])cc1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CC
• InChI: InChI=1S/C32H29N5O5S.C32H31N5O3S.C24H25N5O2S.C17H11ClN4O2S.C7H4ClNO3.C6H14N2.C6H11NO2.C2H6.CH4O.ClH/c38-31(24-9-11-28(12-10-24)37(39)40)17-23-6-4-5-22(15-23)16-27-19-30(35-21-34-27)26-18-25-13-14-36(32(25)33-20-26)43(41,42)29-7-2-1-3-8-29;33-27-11-9-24(10-12-27)31(38)17-23-6-4-5-22(15-23)16-28-19-30(36-21-35-28)26-18-25-13-14-37(32(25)34-20-26)41(39,40)29-7-2-1-3-8-29;25-20-6-4-5-17(11-20)12-21-14-23(28-16-27-21)19-13-18-9-10-29(24(18)26-15-19)32(30,31)22-7-2-1-3-8-22;18-16-9-15(20-11-21-16)13-8-12-6-7-22(17(12)19-10-13)25(23,24)14-4-2-1-3-5-14;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;1-7(2)5-3-4-6(8)9;2*1-2;/h1-3,7-14,18-23H,4-6,15-17H2;1-3,7-14,18-23H,4-6,15-17,33H2;1-3,7-10,13-17,20H,4-6,11-12,25H2;1-11H;1-4H;5-6H,1-4,7-8H2;3-4H,5H2,1-2H3,(H,8,9);1-2H3;2H,1H3;1H/b;;;;;;4-3+;;;/i;;;;;;;1D
• InChIKey: OYLSEYQDDGKMGG-ZMXRIDMASA-N
• XLogP: 22.80
• TPSA: 613.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2508.26
LogP ≤ 5	22.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

The IUPAC name of 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride (CID 158258683) is 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride.

What is the SMILES notation for 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

The canonical SMILES for 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride is CN(C)C/C=C/C(=O)O.CO.Cl.NC1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.NC1CCCC(N)C1.Nc1ccc(C(=O)CC2CCCC(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1.O=C(CC1CCCC(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1)c1ccc([N+](=O)[O-])cc1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CC.

What is the InChIKey of 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

The InChIKey is OYLSEYQDDGKMGG-ZMXRIDMASA-N. The full InChI is InChI=1S/C32H29N5O5S.C32H31N5O3S.C24H25N5O2S.C17H11ClN4O2S.C7H4ClNO3.C6H14N2.C6H11NO2.C2H6.CH4O.ClH/c38-31(24-9-11-28(12-10-24)37(39)40)17-23-6-4-5-22(15-23)16-27-19-30(35-21-34-27)26-18-25-13-14-36(32(25)33-20-26)43(41,42)29-7-2-1-3-8-29;33-27-11-9-24(10-12-27)31(38)17-23-6-4-5-22(15-23)16-28-19-30(36-21-35-28)26-18-25-13-14-37(32(25)34-20-26)41(39,40)29-7-2-1-3-8-29;25-20-6-4-5-17(11-20)12-21-14-23(28-16-27-21)19-13-18-9-10-29(24(18)26-15-19)32(30,31)22-7-2-1-3-8-22;18-16-9-15(20-11-21-16)13-8-12-6-7-22(17(12)19-10-13)25(23,24)14-4-2-1-3-5-14;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;1-7(2)5-3-4-6(8)9;2*1-2;/h1-3,7-14,18-23H,4-6,15-17H2;1-3,7-14,18-23H,4-6,15-17,33H2;1-3,7-10,13-17,20H,4-6,11-12,25H2;1-11H;1-4H;5-6H,1-4,7-8H2;3-4H,5H2,1-2H3,(H,8,9);1-2H3;2H,1H3;1H/b;;;;;;4-3+;;;/i;;;;;;;1D;;.

What are the key properties of 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride has a molecular weight of 2508.26 g/mol, XLogP of 22.80, 30 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexan-1-amine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-1-(4-nitrophenyl)ethanone;cyclohexane-1,3-diamine;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride is sourced from PubChem (CID 158258683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).