2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone

C26H22BrN7O3 — CID 146435642

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 146435642) has the molecular formula C26H22BrN7O3 and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
• PubChem CID: 146435642
• Molecular Formula: C26H22BrN7O3
• Molecular Weight: 560.41 g/mol
• Exact Mass: 559.10
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)c2cccc(Br)n2)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H22BrN7O3/c1-13(35)25-17-8-19(16-9-28-14(2)29-10-16)30-11-22(17)33(32-25)12-24(36)34-20-6-15(20)7-21(34)26(37)18-4-3-5-23(27)31-18/h3-5,8-11,15,20-21H,6-7,12H2,1-2H3/t15-,20-,21+/m1/s1
• InChIKey: WGWNOILTMVSRCV-LPTQZCDUSA-N
• XLogP: 3.43
• TPSA: 123.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.41
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 146435642) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)c2cccc(Br)n2)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?

The InChIKey is WGWNOILTMVSRCV-LPTQZCDUSA-N. The full InChI is InChI=1S/C26H22BrN7O3/c1-13(35)25-17-8-19(16-9-28-14(2)29-10-16)30-11-22(17)33(32-25)12-24(36)34-20-6-15(20)7-21(34)26(37)18-4-3-5-23(27)31-18/h3-5,8-11,15,20-21H,6-7,12H2,1-2H3/t15-,20-,21+/m1/s1.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 560.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 146435642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).