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

C23H22ClFN6O2 — CID 59576762

IUPAC2-[[(1R,5S)-3-(2-chloro-6-methylpyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCc1cc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)cc(Cl)n1
InChIInChI=1S/C23H22ClFN6O2/c1-12-6-13(7-19(24)27-12)22(33)31-10-15-16(11-31)21(15)30(3)23-28-18(8-20(32)29(23)2)14-4-5-26-9-17(14)25/h4-9,15-16,21H,10-11H2,1-3H3/t15-,16+,21?
InChIKeyNQBVNRMRGMXTIG-GWTOYCKXSA-N
MW468.92 g/mol
LogP2.55
Rot. Bonds4

About 2-[[(1R,5S)-3-(2-chloro-6-methylpyridine-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-chloro-6-methylpyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576762) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-(2-chloro-6-methylpyridine-4-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-chloro-6-methylpyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID59576762
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name2-[[(1R,5S)-3-(2-chloro-6-methylpyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCc1cc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)cc(Cl)n1
InChIInChI=1S/C23H22ClFN6O2/c1-12-6-13(7-19(24)27-12)22(33)31-10-15-16(11-31)21(15)30(3)23-28-18(8-20(32)29(23)2)14-4-5-26-9-17(14)25/h4-9,15-16,21H,10-11H2,1-3H3/t15-,16+,21?
InChIKeyNQBVNRMRGMXTIG-GWTOYCKXSA-N
XLogP2.55
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.55
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-chloro-6-methylpyridine-4-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-chloro-6-methylpyridine-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-chloro-6-methylpyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576762) is 2-[[(1R,5S)-3-(2-chloro-6-methylpyridine-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-chloro-6-methylpyridine-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-chloro-6-methylpyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cc1cc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)cc(Cl)n1.
What is the InChIKey of 2-[[(1R,5S)-3-(2-chloro-6-methylpyridine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is NQBVNRMRGMXTIG-GWTOYCKXSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-12-6-13(7-19(24)27-12)22(33)31-10-15-16(11-31)21(15)30(3)23-28-18(8-20(32)29(23)2)14-4-5-26-9-17(14)25/h4-9,15-16,21H,10-11H2,1-3H3/t15-,16+,21?.
What are the key properties of 2-[[(1R,5S)-3-(2-chloro-6-methylpyridine-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-chloro-6-methylpyridine-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 468.92 g/mol, XLogP of 2.55, 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-chloro-6-methylpyridine-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 59576762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).