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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

C47H50Cl2F2N12O5 — CID 165156179

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-(1-ethyl-4-methylpyrrol-2-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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (PubChem CID 165156179) has the molecular formula C47H50Cl2F2N12O5 and a molecular weight of 971.90 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-(1-ethyl-4-methylpyrrol-2-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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 165156179
• Molecular Formula: C47H50Cl2F2N12O5
• Molecular Weight: 971.90 g/mol
• Exact Mass: 970.34
• 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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• SMILES: CCn1cc(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
• InChI: InChI=1S/C47H50Cl2F2N12O5/c1-6-60-21-24(3)15-32(60)44-54-40(48)36-28-17-26(42(52)64)19-34(66-5)38(28)61(46(36)56-44)22-30(50)31(51)23-62-39-29(37-41(49)55-45(57-47(37)62)33-16-25(4)58-63(33)7-2)18-27(43(53)65)20-35(39)68-12-8-9-59-10-13-67-14-11-59/h15-21,30-31H,6-14,22-23H2,1-5H3,(H2,52,64)(H2,53,65)
• InChIKey: IQZROPXHTJCSOH-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 201.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.90
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-(1-ethyl-4-methylpyrrol-2-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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (CID 165156179) 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-(1-ethyl-4-methylpyrrol-2-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-(1-ethyl-4-methylpyrrol-2-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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is CCn1cc(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.

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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is IQZROPXHTJCSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50Cl2F2N12O5/c1-6-60-21-24(3)15-32(60)44-54-40(48)36-28-17-26(42(52)64)19-34(66-5)38(28)61(46(36)56-44)22-30(50)31(51)23-62-39-29(37-41(49)55-45(57-47(37)62)33-16-25(4)58-63(33)7-2)18-27(43(53)65)20-35(39)68-12-8-9-59-10-13-67-14-11-59/h15-21,30-31H,6-14,22-23H2,1-5H3,(H2,52,64)(H2,53,65).

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-difluorobutyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 971.90 g/mol, XLogP of 7.46, 17 rotatable bonds, 2 hydrogen bond donors, and 15 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-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 165156179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).