4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride

C120H125Cl3N28O18S4 — CID 158645376

About 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride

4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride (PubChem CID 158645376) has the molecular formula C120H125Cl3N28O18S4 and a molecular weight of 2482.12 g/mol. Its IUPAC name is 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride
• PubChem CID: 158645376
• Molecular Formula: C120H125Cl3N28O18S4
• Molecular Weight: 2482.12 g/mol
• Exact Mass: 2478.77
• IUPAC Name: 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride
• SMILES: CN(C)C/C=C/C(=O)O.CO.Cl.NC1CCCC(N)C1.NC1CCCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.Nc1ccc(C(=O)NC2CCCC(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(NC1CCCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1)c1ccc([N+](=O)[O-])cc1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21
• InChI: InChI=1S/C30H27N7O5S.C30H29N7O3S.C23H24N6O2S.C17H11ClN4O2S.C7H4ClNO3.C6H14N2.C6H11NO2.CH4O.ClH/c38-30(20-9-11-25(12-10-20)37(39)40)35-24-6-4-5-23(16-24)34-28-17-27(32-19-33-28)22-15-21-13-14-36(29(21)31-18-22)43(41,42)26-7-2-1-3-8-26;31-23-11-9-20(10-12-23)30(38)36-25-6-4-5-24(16-25)35-28-17-27(33-19-34-28)22-15-21-13-14-37(29(21)32-18-22)41(39,40)26-7-2-1-3-8-26;24-18-5-4-6-19(12-18)28-22-13-21(26-15-27-22)17-11-16-9-10-29(23(16)25-14-17)32(30,31)20-7-2-1-3-8-20;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;1-2;/h1-3,7-15,17-19,23-24H,4-6,16H2,(H,35,38)(H,32,33,34);1-3,7-15,17-19,24-25H,4-6,16,31H2,(H,36,38)(H,33,34,35);1-3,7-11,13-15,18-19H,4-6,12,24H2,(H,26,27,28);1-11H;1-4H;5-6H,1-4,7-8H2;3-4H,5H2,1-2H3,(H,8,9);2H,1H3;1H/b;;;;;;4-3+
• InChIKey: DCQHHHCGDVDLID-NGJXEQNTSA-N
• XLogP: 18.46
• TPSA: 673.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2482.12
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

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 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

The IUPAC name of 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride (CID 158645376) is 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride.

What is the SMILES notation for 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

The canonical SMILES for 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride is CN(C)C/C=C/C(=O)O.CO.Cl.NC1CCCC(N)C1.NC1CCCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.Nc1ccc(C(=O)NC2CCCC(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)cc1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(NC1CCCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1)c1ccc([N+](=O)[O-])cc1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.

What is the InChIKey of 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

The InChIKey is DCQHHHCGDVDLID-NGJXEQNTSA-N. The full InChI is InChI=1S/C30H27N7O5S.C30H29N7O3S.C23H24N6O2S.C17H11ClN4O2S.C7H4ClNO3.C6H14N2.C6H11NO2.CH4O.ClH/c38-30(20-9-11-25(12-10-20)37(39)40)35-24-6-4-5-23(16-24)34-28-17-27(32-19-33-28)22-15-21-13-14-36(29(21)31-18-22)43(41,42)26-7-2-1-3-8-26;31-23-11-9-20(10-12-23)30(38)36-25-6-4-5-24(16-25)35-28-17-27(33-19-34-28)22-15-21-13-14-37(29(21)32-18-22)41(39,40)26-7-2-1-3-8-26;24-18-5-4-6-19(12-18)28-22-13-21(26-15-27-22)17-11-16-9-10-29(23(16)25-14-17)32(30,31)20-7-2-1-3-8-20;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;1-2;/h1-3,7-15,17-19,23-24H,4-6,16H2,(H,35,38)(H,32,33,34);1-3,7-15,17-19,24-25H,4-6,16,31H2,(H,36,38)(H,33,34,35);1-3,7-11,13-15,18-19H,4-6,12,24H2,(H,26,27,28);1-11H;1-4H;5-6H,1-4,7-8H2;3-4H,5H2,1-2H3,(H,8,9);2H,1H3;1H/b;;;;;;4-3+;;.

What are the key properties of 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride?

4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride has a molecular weight of 2482.12 g/mol, XLogP of 18.46, 28 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]benzamide;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;N-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-nitrobenzamide;1-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;(E)-4-(dimethylamino)but-2-enoic acid;methanol;4-nitrobenzoyl chloride;hydrochloride is sourced from PubChem (CID 158645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).