4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide

C26H25BrN8O3 — CID 166517828

About 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide

4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide (PubChem CID 166517828) has the molecular formula C26H25BrN8O3 and a molecular weight of 577.44 g/mol. Its IUPAC name is 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 166517828
• Molecular Formula: C26H25BrN8O3
• Molecular Weight: 577.44 g/mol
• Exact Mass: 576.12
• IUPAC Name: 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12
• InChI: InChI=1S/C26H25BrN8O3/c1-26-9-16(25(38)33-19-5-3-4-18(27)32-19)35(17(26)10-26)20(36)11-34-15-7-6-13(24(37)29-2)8-14(15)21-22(28)30-12-31-23(21)34/h3-8,12,16-17H,9-11H2,1-2H3,(H,29,37)(H2,28,30,31)(H,32,33,38)/t16-,17+,26-/m0/s1
• InChIKey: RTRANIXEFQHSHZ-ZDXGUKGBSA-N
• XLogP: 2.70
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.44
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide (CID 166517828) is 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide is CNC(=O)c1ccc2c(c1)c1c(N)ncnc1n2CC(=O)N1[C@H](C(=O)Nc2cccc(Br)n2)C[C@@]2(C)C[C@@H]12.

What is the InChIKey of 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is RTRANIXEFQHSHZ-ZDXGUKGBSA-N. The full InChI is InChI=1S/C26H25BrN8O3/c1-26-9-16(25(38)33-19-5-3-4-18(27)32-19)35(17(26)10-26)20(36)11-34-15-7-6-13(24(37)29-2)8-14(15)21-22(28)30-12-31-23(21)34/h3-8,12,16-17H,9-11H2,1-2H3,(H,29,37)(H2,28,30,31)(H,32,33,38)/t16-,17+,26-/m0/s1.

What are the key properties of 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide?

4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 577.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methylpyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 166517828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).