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

C₂₃H₂₀BrN₇O₃ — CID 166518109

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

(1R,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518109) has the molecular formula C₂₃H₂₀BrN₇O₃ and a molecular weight of 522.36 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[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,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166518109
• Molecular Formula: C₂₃H₂₀BrN₇O₃
• Molecular Weight: 522.36 g/mol
• Exact Mass: 521.08
• IUPAC Name: (1R,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Nc1ncnc2c1c1cc(O)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
• InChI: InChI=1S/C23H20BrN7O3/c24-17-2-1-3-18(28-17)29-23(34)16-7-11-6-15(11)31(16)19(33)9-30-14-5-4-12(32)8-13(14)20-21(25)26-10-27-22(20)30/h1-5,8,10-11,15-16,32H,6-7,9H2,(H2,25,26,27)(H,28,29,34)/t11-,15-,16+/m1/s1
• InChIKey: LTYZIOXZKWNKIA-LYRGGWFBSA-N
• XLogP: 2.66
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	2.66
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 (1R,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[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,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518109) is (1R,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[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,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[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,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1c1cc(O)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1.

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

The InChIKey is LTYZIOXZKWNKIA-LYRGGWFBSA-N. The full InChI is InChI=1S/C23H20BrN7O3/c24-17-2-1-3-18(28-17)29-23(34)16-7-11-6-15(11)31(16)19(33)9-30-14-5-4-12(32)8-13(14)20-21(25)26-10-27-22(20)30/h1-5,8,10-11,15-16,32H,6-7,9H2,(H2,25,26,27)(H,28,29,34)/t11-,15-,16+/m1/s1.

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

(1R,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[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 522.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(4-amino-6-hydroxypyrimido[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 166518109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166518109 — identifiers, structure, computed properties (public domain)

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