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

C23H21FN6O2 — CID 59576755

IUPAC2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-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(c3nc4ccccc4o3)C[C@@H]12
InChIInChI=1S/C23H21FN6O2/c1-28-20(31)9-18(13-7-8-25-10-16(13)24)26-22(28)29(2)21-14-11-30(12-15(14)21)23-27-17-5-3-4-6-19(17)32-23/h3-10,14-15,21H,11-12H2,1-2H3/t14-,15+,21?
InChIKeyRNUBISSCPLWFOR-YLQYIJTPSA-N
MW432.46 g/mol
LogP2.69
Rot. Bonds4

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

2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576755) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID59576755
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-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(c3nc4ccccc4o3)C[C@@H]12
InChIInChI=1S/C23H21FN6O2/c1-28-20(31)9-18(13-7-8-25-10-16(13)24)26-22(28)29(2)21-14-11-30(12-15(14)21)23-27-17-5-3-4-6-19(17)32-23/h3-10,14-15,21H,11-12H2,1-2H3/t14-,15+,21?
InChIKeyRNUBISSCPLWFOR-YLQYIJTPSA-N
XLogP2.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
CID 162668909
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CID 5307163
2-(1,3-Benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-pyridinyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 6460315
N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10022345
5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
CID 10044577
N-(2-cyclohexyl-1-pyridin-4-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 10382325
N-(2-cyclohexyl-1-pyridin-3-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 10427091
(5R)-3-(1,3-benzoxazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11150702
5-fluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
CID 11725484
N-(1-((5-ethoxy-6-methoxypyridin-3-yl)methyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 46882709

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576755) is 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-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-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-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(c3nc4ccccc4o3)C[C@@H]12.
What is the InChIKey of 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is RNUBISSCPLWFOR-YLQYIJTPSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-28-20(31)9-18(13-7-8-25-10-16(13)24)26-22(28)29(2)21-14-11-30(12-15(14)21)23-27-17-5-3-4-6-19(17)32-23/h3-10,14-15,21H,11-12H2,1-2H3/t14-,15+,21?.
What are the key properties of 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 432.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-(1,3-benzoxazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).