sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride

C137H148Cl2F2N23NaO21S4 — CID 159660177

About sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride

sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride (PubChem CID 159660177) has the molecular formula C137H148Cl2F2N23NaO21S4 and a molecular weight of 2715.00 g/mol. Its IUPAC name is sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride
• PubChem CID: 159660177
• Molecular Formula: C137H148Cl2F2N23NaO21S4
• Molecular Weight: 2715.00 g/mol
• Exact Mass: 2711.95
• IUPAC Name: sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)C/C=C/C(=O)O.Cl.NC1CCN(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.Nc1cccc(CC(=O)O)c1.O=C(O)Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CF.[2H]CF.[Na+].[OH-]
• InChI: InChI=1S/C36H38N6O5S.C31H30N6O3S.C26H20N4O4S.C17H11ClN4O2S.C10H20N2O2.C8H9NO2.C7H12O2.2CH3F.ClH.Na.H2O/c1-36(2,3)47-35(44)40-29-13-15-41(16-14-29)33(43)20-26-9-7-8-25(18-26)19-30-22-32(39-24-38-30)28-21-27-12-17-42(34(27)37-23-28)48(45,46)31-10-5-4-6-11-31;32-26-10-12-36(13-11-26)30(38)17-23-6-4-5-22(15-23)16-27-19-29(35-21-34-27)25-18-24-9-14-37(31(24)33-20-25)41(39,40)28-7-2-1-3-8-28;31-25(32)13-19-6-4-5-18(11-19)12-22-15-24(29-17-28-22)21-14-20-9-10-30(26(20)27-16-21)35(33,34)23-7-2-1-3-8-23;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;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;9-7-3-1-2-6(4-7)5-8(10)11;1-6(2)4-3-5-7(8)9;2*1-2;;;/h4-12,17-18,21-24,29H,13-16,19-20H2,1-3H3,(H,40,44);1-9,14-15,18-21,26H,10-13,16-17,32H2;1-11,14-17H,12-13H2,(H,31,32);1-11H;8,11H,4-7H2,1-3H3,(H,12,13);1-4H,5,9H2,(H,10,11);3,5-6H,4H2,1-2H3,(H,8,9);2*1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1/b;;;;;;5-3+;;;;;/i;;;;;;;2*1D
• InChIKey: YFWXEECSMOOYIE-RXMVXNEMSA-M
• XLogP: 18.78
• TPSA: 634.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2715.00
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride?

The IUPAC name of sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride (CID 159660177) is sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride?

The canonical SMILES for sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride is CC(C)(C)OC(=O)NC1CCN(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)C/C=C/C(=O)O.Cl.NC1CCN(C(=O)Cc2cccc(Cc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)c2)CC1.Nc1cccc(CC(=O)O)c1.O=C(O)Cc1cccc(Cc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc(Cl)ncn3)cnc21.[2H]CF.[2H]CF.[Na+].[OH-].

What is the InChIKey of sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride?

The InChIKey is YFWXEECSMOOYIE-RXMVXNEMSA-M. The full InChI is InChI=1S/C36H38N6O5S.C31H30N6O3S.C26H20N4O4S.C17H11ClN4O2S.C10H20N2O2.C8H9NO2.C7H12O2.2CH3F.ClH.Na.H2O/c1-36(2,3)47-35(44)40-29-13-15-41(16-14-29)33(43)20-26-9-7-8-25(18-26)19-30-22-32(39-24-38-30)28-21-27-12-17-42(34(27)37-23-28)48(45,46)31-10-5-4-6-11-31;32-26-10-12-36(13-11-26)30(38)17-23-6-4-5-22(15-23)16-27-19-29(35-21-34-27)25-18-24-9-14-37(31(24)33-20-25)41(39,40)28-7-2-1-3-8-28;31-25(32)13-19-6-4-5-18(11-19)12-22-15-24(29-17-28-22)21-14-20-9-10-30(26(20)27-16-21)35(33,34)23-7-2-1-3-8-23;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;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;9-7-3-1-2-6(4-7)5-8(10)11;1-6(2)4-3-5-7(8)9;2*1-2;;;/h4-12,17-18,21-24,29H,13-16,19-20H2,1-3H3,(H,40,44);1-9,14-15,18-21,26H,10-13,16-17,32H2;1-11,14-17H,12-13H2,(H,31,32);1-11H;8,11H,4-7H2,1-3H3,(H,12,13);1-4H,5,9H2,(H,10,11);3,5-6H,4H2,1-2H3,(H,8,9);2*1H3;1H;;1H2/q;;;;;;;;;;+1;/p-1/b;;;;;;5-3+;;;;;/i;;;;;;;2*1D;;;.

What are the key properties of sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride?

sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride has a molecular weight of 2715.00 g/mol, XLogP of 18.78, 31 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(3-aminophenyl)acetic acid;1-(4-aminopiperidin-1-yl)-2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]ethanone;1-(benzenesulfonyl)-5-(6-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine;2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetic acid;tert-butyl N-[1-[2-[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]methyl]phenyl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;deuterio(fluoro)methane;(E)-5-methylhex-2-enoic acid;hydroxide;hydrochloride is sourced from PubChem (CID 159660177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).