benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)

C166H158BCl6N25O25P2PdS4 — CID 158760273

About benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)

benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane) (PubChem CID 158760273) has the molecular formula C166H158BCl6N25O25P2PdS4 and a molecular weight of 3423.41 g/mol. Its IUPAC name is benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane).

Molecular Properties

• Compound Name: benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)
• PubChem CID: 158760273
• Molecular Formula: C166H158BCl6N25O25P2PdS4
• Molecular Weight: 3423.41 g/mol
• Exact Mass: 3417.75
• IUPAC Name: benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)
• SMILES: CC(C)(C)OC(=O)Nc1nc(Cc2cccc(CC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CC(C)(C)OC(=O)Nc1nc(Cc2cccc(N)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CC(C)(C)OC(=O)Nc1nc(Cl)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CC(C)(C)OC(=O)Nc1nc(Cl)cc(Cl)n1.CC1(C)OB(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)OC1(C)C.CO.Cl[Pd]Cl.Nc1cccc(N)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C37H32N6O7S.C29H28N6O4S.C22H20ClN5O4S.C19H21BN2O4S.2C18H15P.C9H11Cl2N3O2.C7H4ClNO3.C6H8N2.CH4O.2ClH.Pd/c1-37(2,3)50-36(45)41-35-39-29(19-24-8-7-9-25(18-24)20-33(44)26-12-14-30(15-13-26)43(46)47)22-32(40-35)28-21-27-16-17-42(34(27)38-23-28)51(48,49)31-10-5-4-6-11-31;1-29(2,3)39-28(36)34-27-32-23(15-19-8-7-9-22(30)14-19)17-25(33-27)21-16-20-12-13-35(26(20)31-18-21)40(37,38)24-10-5-4-6-11-24;1-22(2,3)32-21(29)27-20-25-17(12-18(23)26-20)15-11-14-9-10-28(19(14)24-13-15)33(30,31)16-7-5-4-6-8-16;1-18(2)19(3,4)26-20(25-18)15-12-14-10-11-22(17(14)21-13-15)27(23,24)16-8-6-5-7-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2,3)16-8(15)14-7-12-5(10)4-6(11)13-7;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;1-2;;;/h4-18,21-23H,19-20H2,1-3H3,(H,39,40,41,45);4-14,16-18H,15,30H2,1-3H3,(H,32,33,34,36);4-13H,1-3H3,(H,25,26,27,29);5-13H,1-4H3;2*1-15H;4H,1-3H3,(H,12,13,14,15);1-4H;1-4H,7-8H2;2H,1H3;2*1H;/q;;;;;;;;;;;;+2/p-2
• InChIKey: IOOQHNUBGUEBDM-UHFFFAOYSA-L
• XLogP: 33.38
• TPSA: 701.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 32
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3423.41
LogP ≤ 5	33.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)?

The IUPAC name of benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane) (CID 158760273) is benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane).

What is the SMILES notation for benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)?

The canonical SMILES for benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane) is CC(C)(C)OC(=O)Nc1nc(Cc2cccc(CC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CC(C)(C)OC(=O)Nc1nc(Cc2cccc(N)c2)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CC(C)(C)OC(=O)Nc1nc(Cl)cc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CC(C)(C)OC(=O)Nc1nc(Cl)cc(Cl)n1.CC1(C)OB(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)OC1(C)C.CO.Cl[Pd]Cl.Nc1cccc(N)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)?

The InChIKey is IOOQHNUBGUEBDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H32N6O7S.C29H28N6O4S.C22H20ClN5O4S.C19H21BN2O4S.2C18H15P.C9H11Cl2N3O2.C7H4ClNO3.C6H8N2.CH4O.2ClH.Pd/c1-37(2,3)50-36(45)41-35-39-29(19-24-8-7-9-25(18-24)20-33(44)26-12-14-30(15-13-26)43(46)47)22-32(40-35)28-21-27-16-17-42(34(27)38-23-28)51(48,49)31-10-5-4-6-11-31;1-29(2,3)39-28(36)34-27-32-23(15-19-8-7-9-22(30)14-19)17-25(33-27)21-16-20-12-13-35(26(20)31-18-21)40(37,38)24-10-5-4-6-11-24;1-22(2,3)32-21(29)27-20-25-17(12-18(23)26-20)15-11-14-9-10-28(19(14)24-13-15)33(30,31)16-7-5-4-6-8-16;1-18(2)19(3,4)26-20(25-18)15-12-14-10-11-22(17(14)21-13-15)27(23,24)16-8-6-5-7-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2,3)16-8(15)14-7-12-5(10)4-6(11)13-7;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;1-2;;;/h4-18,21-23H,19-20H2,1-3H3,(H,39,40,41,45);4-14,16-18H,15,30H2,1-3H3,(H,32,33,34,36);4-13H,1-3H3,(H,25,26,27,29);5-13H,1-4H3;2*1-15H;4H,1-3H3,(H,12,13,14,15);1-4H;1-4H,7-8H2;2H,1H3;2*1H;/q;;;;;;;;;;;;+2/p-2.

What are the key properties of benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane)?

benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane) has a molecular weight of 3423.41 g/mol, XLogP of 33.38, 32 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,3-diamine;1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;tert-butyl N-[4-[(3-aminophenyl)methyl]-6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]carbamate;tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[[3-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]methyl]pyrimidin-2-yl]carbamate;tert-butyl N-(4,6-dichloropyrimidin-2-yl)carbamate;dichloropalladium;methanol;4-nitrobenzoyl chloride;bis(triphenylphosphane) is sourced from PubChem (CID 158760273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).