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

C46H51F2N13O5 — CID 165156182

IUPAC9-[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
SMILESCCn1nc(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
InChIInChI=1S/C46H51F2N13O5/c1-6-60-35(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/h15-22,33-34H,6-14,23-24H2,1-5H3,(H2,49,62)(H2,50,63)
InChIKeyVTKXEHVIURMTOY-UHFFFAOYSA-N
MW904.00 g/mol
LogP5.55
Rot. Bonds17

About 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-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (PubChem CID 165156182) has the molecular formula C46H51F2N13O5 and a molecular weight of 904.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID165156182
Molecular FormulaC46H51F2N13O5
Molecular Weight904.00 g/mol
Exact Mass903.41
IUPAC Name9-[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
SMILESCCn1nc(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
InChIInChI=1S/C46H51F2N13O5/c1-6-60-35(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/h15-22,33-34H,6-14,23-24H2,1-5H3,(H2,49,62)(H2,50,63)
InChIKeyVTKXEHVIURMTOY-UHFFFAOYSA-N
XLogP5.55
TPSA214.17 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.00
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 165156182) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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-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?
The InChIKey is VTKXEHVIURMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51F2N13O5/c1-6-60-35(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/h15-22,33-34H,6-14,23-24H2,1-5H3,(H2,49,62)(H2,50,63).
What are the key properties of 9-[4-[6-carbamoyl-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-difluorobutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 904.00 g/mol, XLogP of 5.55, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165156182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).