(1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H22BrN7O2 — CID 166772495

About (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166772495) has the molecular formula C24H22BrN7O2 and a molecular weight of 520.39 g/mol. Its IUPAC name is (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166772495
• Molecular Formula: C24H22BrN7O2
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.10
• IUPAC Name: (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Cc1cccc2c1c1c(N)ncnc1n2CC(=O)N1C(C(=O)Nc2cccc(Br)n2)CC2C[C@H]21
• InChI: InChI=1S/C24H22BrN7O2/c1-12-4-2-5-14-20(12)21-22(26)27-11-28-23(21)31(14)10-19(33)32-15-8-13(15)9-16(32)24(34)30-18-7-3-6-17(25)29-18/h2-7,11,13,15-16H,8-10H2,1H3,(H2,26,27,28)(H,29,30,34)/t13?,15-,16?/m1/s1
• InChIKey: XQTINJIKRMZMQG-OGVSOVDVSA-N
• XLogP: 3.26
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166772495) is (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cccc2c1c1c(N)ncnc1n2CC(=O)N1C(C(=O)Nc2cccc(Br)n2)CC2C[C@H]21.

What is the InChIKey of (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is XQTINJIKRMZMQG-OGVSOVDVSA-N. The full InChI is InChI=1S/C24H22BrN7O2/c1-12-4-2-5-14-20(12)21-22(26)27-11-28-23(21)31(14)10-19(33)32-15-8-13(15)9-16(32)24(34)30-18-7-3-6-17(25)29-18/h2-7,11,13,15-16H,8-10H2,1H3,(H2,26,27,28)(H,29,30,34)/t13?,15-,16?/m1/s1.

What are the key properties of (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 520.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[2-(4-amino-5-methylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166772495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).