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

C24H23F2N5O2 — CID 59576795

IUPAC2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCc1ccc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-13-4-5-14(8-18(13)25)23(33)31-11-16-17(12-31)22(16)30(3)24-28-20(9-21(32)29(24)2)15-6-7-27-10-19(15)26/h4-10,16-17,22H,11-12H2,1-3H3/t16-,17+,22?
InChIKeyNPLZDLRNYPSHJW-AQKKSAQBSA-N
MW451.48 g/mol
LogP2.64
Rot. Bonds4

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

2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576795) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-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-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID59576795
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCc1ccc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-13-4-5-14(8-18(13)25)23(33)31-11-16-17(12-31)22(16)30(3)24-28-20(9-21(32)29(24)2)15-6-7-27-10-19(15)26/h4-10,16-17,22H,11-12H2,1-3H3/t16-,17+,22?
InChIKeyNPLZDLRNYPSHJW-AQKKSAQBSA-N
XLogP2.64
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-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-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576795) is 2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-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-(3-fluoro-4-methylbenzoyl)-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-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cc1ccc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)cc1F.
What is the InChIKey of 2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is NPLZDLRNYPSHJW-AQKKSAQBSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-13-4-5-14(8-18(13)25)23(33)31-11-16-17(12-31)22(16)30(3)24-28-20(9-21(32)29(24)2)15-6-7-27-10-19(15)26/h4-10,16-17,22H,11-12H2,1-3H3/t16-,17+,22?.
What are the key properties of 2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 451.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).