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

C22H20ClFN6O2 — CID 59576782

IUPAC2-[[(1R,5S)-3-(2-chloropyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3cccnc3Cl)C[C@@H]12
InChIInChI=1S/C22H20ClFN6O2/c1-28-18(31)8-17(12-5-7-25-9-16(12)24)27-22(28)29(2)19-14-10-30(11-15(14)19)21(32)13-4-3-6-26-20(13)23/h3-9,14-15,19H,10-11H2,1-2H3/t14-,15+,19?
InChIKeyFQPWWQZVPOZCHC-RTHVDDQRSA-N
MW454.89 g/mol
LogP2.24
Rot. Bonds4

About 2-[[(1R,5S)-3-(2-chloropyridine-3-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-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576782) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-(2-chloropyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1R,5S)-3-(2-chloropyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID59576782
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name2-[[(1R,5S)-3-(2-chloropyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3cccnc3Cl)C[C@@H]12
InChIInChI=1S/C22H20ClFN6O2/c1-28-18(31)8-17(12-5-7-25-9-16(12)24)27-22(28)29(2)19-14-10-30(11-15(14)19)21(32)13-4-3-6-26-20(13)23/h3-9,14-15,19H,10-11H2,1-2H3/t14-,15+,19?
InChIKeyFQPWWQZVPOZCHC-RTHVDDQRSA-N
XLogP2.24
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-(2-chloropyridine-3-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-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576782) is 2-[[(1R,5S)-3-(2-chloropyridine-3-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-3-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-3-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)c3cccnc3Cl)C[C@@H]12.
What is the InChIKey of 2-[[(1R,5S)-3-(2-chloropyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is FQPWWQZVPOZCHC-RTHVDDQRSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-28-18(31)8-17(12-5-7-25-9-16(12)24)27-22(28)29(2)19-14-10-30(11-15(14)19)21(32)13-4-3-6-26-20(13)23/h3-9,14-15,19H,10-11H2,1-2H3/t14-,15+,19?.
What are the key properties of 2-[[(1R,5S)-3-(2-chloropyridine-3-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-3-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-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).