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

C23H21F2N5O2 — CID 59576752

IUPAC2-[[(1R,5S)-3-(4-fluorobenzoyl)-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)c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C23H21F2N5O2/c1-28-20(31)9-19(15-7-8-26-10-18(15)25)27-23(28)29(2)21-16-11-30(12-17(16)21)22(32)13-3-5-14(24)6-4-13/h3-10,16-17,21H,11-12H2,1-2H3/t16-,17+,21?
InChIKeyRCFWLOOMQHZASU-QRTHJKPMSA-N
MW437.45 g/mol
LogP2.33
Rot. Bonds4

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

2-[[(1R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576752) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID59576752
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name2-[[(1R,5S)-3-(4-fluorobenzoyl)-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)c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C23H21F2N5O2/c1-28-20(31)9-19(15-7-8-26-10-18(15)25)27-23(28)29(2)21-16-11-30(12-17(16)21)22(32)13-3-5-14(24)6-4-13/h3-10,16-17,21H,11-12H2,1-2H3/t16-,17+,21?
InChIKeyRCFWLOOMQHZASU-QRTHJKPMSA-N
XLogP2.33
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,5S)-3-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576752) is 2-[[(1R,5S)-3-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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)c3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of 2-[[(1R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is RCFWLOOMQHZASU-QRTHJKPMSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-28-20(31)9-19(15-7-8-26-10-18(15)25)27-23(28)29(2)21-16-11-30(12-17(16)21)22(32)13-3-5-14(24)6-4-13/h3-10,16-17,21H,11-12H2,1-2H3/t16-,17+,21?.
What are the key properties of 2-[[(1R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[(1R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 437.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).