9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

C140H157Cl2F4N39O15 — CID 167614803

About 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (PubChem CID 167614803) has the molecular formula C140H157Cl2F4N39O15 and a molecular weight of 2772.95 g/mol. Its IUPAC name is 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 167614803
• Molecular Formula: C140H157Cl2F4N39O15
• Molecular Weight: 2772.95 g/mol
• Exact Mass: 2770.20
• IUPAC Name: 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• SMILES: CCn1nc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(CC(F)C(F)Cn3c4nc(-c5cc(C)nn5CC)nc(Cl)c4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1.CCn1nc(C)cc1-c1ncc2c3cc(C(N)=O)cc(OC)c3n(CC(C)C(C)Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1.CCn1nc(C)cc1-c1ncc2c3cc(C(N)=O)cc(OC)c3n(CC(F)C(F)Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1
• InChI: InChI=1S/C48H57N13O5.C46H49Cl2F2N13O5.C46H51F2N13O5/c1-8-60-37(17-29(5)55-60)45-51-23-35-33-19-31(43(49)62)21-39(64-7)41(33)58(47(35)53-45)25-27(3)28(4)26-59-42-34(36-24-52-46(54-48(36)59)38-18-30(6)56-61(38)9-2)20-32(44(50)63)22-40(42)66-14-10-11-57-12-15-65-16-13-57;1-6-62-31(15-23(3)57-62)43-53-39(47)35-27-17-25(41(51)64)19-33(66-5)37(27)60(45(35)55-43)21-29(49)30(50)22-61-38-28(36-40(48)54-44(56-46(36)61)32-16-24(4)58-63(32)7-2)18-26(42(52)65)20-34(38)68-12-8-9-59-10-13-67-14-11-59;1-6-60-35(15-25(3)55-60)43-51-21-31-29-17-27(41(49)62)19-37(64-5)39(29)58(45(31)53-43)23-33(47)34(48)24-59-40-30(32-22-52-44(54-46(32)59)36-16-26(4)56-61(36)7-2)18-28(42(50)63)20-38(40)66-12-8-9-57-10-13-65-14-11-57/h17-24,27-28H,8-16,25-26H2,1-7H3,(H2,49,62)(H2,50,63);15-20,29-30H,6-14,21-22H2,1-5H3,(H2,51,64)(H2,52,65);15-22,33-34H,6-14,23-24H2,1-5H3,(H2,49,62)(H2,50,63)
• InChIKey: LOXRDWBVLNEACA-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 642.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 48
• Rotatable Bonds: 51
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2772.95
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (CID 167614803) is 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is CCn1nc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(CC(F)C(F)Cn3c4nc(-c5cc(C)nn5CC)nc(Cl)c4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1.CCn1nc(C)cc1-c1ncc2c3cc(C(N)=O)cc(OC)c3n(CC(C)C(C)Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1.CCn1nc(C)cc1-c1ncc2c3cc(C(N)=O)cc(OC)c3n(CC(F)C(F)Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1.

What is the InChIKey of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is LOXRDWBVLNEACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N13O5.C46H49Cl2F2N13O5.C46H51F2N13O5/c1-8-60-37(17-29(5)55-60)45-51-23-35-33-19-31(43(49)62)21-39(64-7)41(33)58(47(35)53-45)25-27(3)28(4)26-59-42-34(36-24-52-46(54-48(36)59)38-18-30(6)56-61(38)9-2)20-32(44(50)63)22-40(42)66-14-10-11-57-12-15-65-16-13-57;1-6-62-31(15-23(3)57-62)43-53-39(47)35-27-17-25(41(51)64)19-33(66-5)37(27)60(45(35)55-43)21-29(49)30(50)22-61-38-28(36-40(48)54-44(56-46(36)61)32-16-24(4)58-63(32)7-2)18-26(42(52)65)20-34(38)68-12-8-9-59-10-13-67-14-11-59;1-6-60-35(15-25(3)55-60)43-51-21-31-29-17-27(41(49)62)19-37(64-5)39(29)58(45(31)53-43)23-33(47)34(48)24-59-40-30(32-22-52-44(54-46(32)59)36-16-26(4)56-61(36)7-2)18-28(42(50)63)20-38(40)66-12-8-9-57-10-13-65-14-11-57/h17-24,27-28H,8-16,25-26H2,1-7H3,(H2,49,62)(H2,50,63);15-20,29-30H,6-14,21-22H2,1-5H3,(H2,51,64)(H2,52,65);15-22,33-34H,6-14,23-24H2,1-5H3,(H2,49,62)(H2,50,63).

What are the key properties of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 2772.95 g/mol, XLogP of 18.55, 51 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide;9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 167614803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).