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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

C142H155Cl4F8N39O17 — CID 167676801

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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (PubChem CID 167676801) has the molecular formula C142H155Cl4F8N39O17 and a molecular weight of 2973.85 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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 167676801
• Molecular Formula: C142H155Cl4F8N39O17
• Molecular Weight: 2973.85 g/mol
• Exact Mass: 2970.11
• 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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• SMILES: CCOC(Cn1c2nc(-c3cc(C)nn3CC)nc(Cl)c2c2cc(C(N)=O)cc(OC)c21)C(Cn1c2nc(-c3cc(C)nn3CC)nc(Cl)c2c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21)OCC.CCn1nc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(CC(F)(F)C(F)(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(F)(F)C(F)(F)Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1
• InChI: InChI=1S/C50H59Cl2N13O7.C46H47Cl2F4N13O5.C46H49F4N13O5/c1-8-64-33(19-27(5)59-64)47-55-43(51)39-31-21-29(45(53)66)23-35(68-7)41(31)62(49(39)57-47)25-37(70-10-3)38(71-11-4)26-63-42-32(40-44(52)56-48(58-50(40)63)34-20-28(6)60-65(34)9-2)22-30(46(54)67)24-36(42)72-16-12-13-61-14-17-69-18-15-61;1-6-64-29(15-23(3)59-64)41-55-37(47)33-27-17-25(39(53)66)19-31(68-5)35(27)62(43(33)57-41)21-45(49,50)46(51,52)22-63-36-28(34-38(48)56-42(58-44(34)63)30-16-24(4)60-65(30)7-2)18-26(40(54)67)20-32(36)70-12-8-9-61-10-13-69-14-11-61;1-6-62-33(15-25(3)57-62)41-53-21-31-29-17-27(39(51)64)19-35(66-5)37(29)60(43(31)55-41)23-45(47,48)46(49,50)24-61-38-30(32-22-54-42(56-44(32)61)34-16-26(4)58-63(34)7-2)18-28(40(52)65)20-36(38)68-12-8-9-59-10-13-67-14-11-59/h19-24,37-38H,8-18,25-26H2,1-7H3,(H2,53,66)(H2,54,67);15-20H,6-14,21-22H2,1-5H3,(H2,53,66)(H2,54,67);15-22H,6-14,23-24H2,1-5H3,(H2,51,64)(H2,52,65)
• InChIKey: UXZXFRSJNDUFQL-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 660.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 55
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2973.85
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (CID 167676801) 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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is CCOC(Cn1c2nc(-c3cc(C)nn3CC)nc(Cl)c2c2cc(C(N)=O)cc(OC)c21)C(Cn1c2nc(-c3cc(C)nn3CC)nc(Cl)c2c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21)OCC.CCn1nc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(CC(F)(F)C(F)(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(F)(F)C(F)(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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is UXZXFRSJNDUFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59Cl2N13O7.C46H47Cl2F4N13O5.C46H49F4N13O5/c1-8-64-33(19-27(5)59-64)47-55-43(51)39-31-21-29(45(53)66)23-35(68-7)41(31)62(49(39)57-47)25-37(70-10-3)38(71-11-4)26-63-42-32(40-44(52)56-48(58-50(40)63)34-20-28(6)60-65(34)9-2)22-30(46(54)67)24-36(42)72-16-12-13-61-14-17-69-18-15-61;1-6-64-29(15-23(3)59-64)41-55-37(47)33-27-17-25(39(53)66)19-31(68-5)35(27)62(43(33)57-41)21-45(49,50)46(51,52)22-63-36-28(34-38(48)56-42(58-44(34)63)30-16-24(4)60-65(30)7-2)18-26(40(54)67)20-32(36)70-12-8-9-61-10-13-69-14-11-61;1-6-62-33(15-25(3)57-62)41-53-21-31-29-17-27(39(51)64)19-35(66-5)37(29)60(43(31)55-41)23-45(47,48)46(49,50)24-61-38-30(32-22-54-42(56-44(32)61)34-16-26(4)58-63(34)7-2)18-28(40(52)65)20-36(38)68-12-8-9-59-10-13-67-14-11-59/h19-24,37-38H,8-18,25-26H2,1-7H3,(H2,53,66)(H2,54,67);15-20H,6-14,21-22H2,1-5H3,(H2,53,66)(H2,54,67);15-22H,6-14,23-24H2,1-5H3,(H2,51,64)(H2,52,65).

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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 2973.85 g/mol, XLogP of 20.59, 55 rotatable bonds, 6 hydrogen bond donors, and 50 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-diethoxybutyl]-4-chloro-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]-2,2,3,3-tetrafluorobutyl]-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]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 167676801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).