2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C22H20ClFN6O2 — CID 59576997

About 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576997) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
• PubChem CID: 59576997
• Molecular Formula: C22H20ClFN6O2
• Molecular Weight: 454.89 g/mol
• Exact Mass: 454.13
• IUPAC Name: 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
• SMILES: CN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3ccnc(Cl)c3)C[C@@H]12
• InChI: InChI=1S/C22H20ClFN6O2/c1-28-19(31)8-17(13-4-5-25-9-16(13)24)27-22(28)29(2)20-14-10-30(11-15(14)20)21(32)12-3-6-26-18(23)7-12/h3-9,14-15,20H,10-11H2,1-2H3/t14-,15+,20?
• InChIKey: VVBVSIMJVHSCDV-DBIVSCPCSA-N
• XLogP: 2.24
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.89
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
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 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

The IUPAC name of 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576997) is 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

What is the SMILES notation for 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

The canonical SMILES for 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is CN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3ccnc(Cl)c3)C[C@@H]12.

What is the InChIKey of 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

The InChIKey is VVBVSIMJVHSCDV-DBIVSCPCSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-28-19(31)8-17(13-4-5-25-9-16(13)24)27-22(28)29(2)20-14-10-30(11-15(14)20)21(32)12-3-6-26-18(23)7-12/h3-9,14-15,20H,10-11H2,1-2H3/t14-,15+,20?.

What are the key properties of 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?

2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 454.89 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,5S)-3-(2-chloropyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).