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

C24H24FN5O2 — CID 59576932

IUPAC6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one
SMILESCc1cccc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)c1
InChIInChI=1S/C24H24FN5O2/c1-14-5-4-6-15(9-14)23(32)30-12-17-18(13-30)22(17)29(3)24-27-20(10-21(31)28(24)2)16-7-8-26-11-19(16)25/h4-11,17-18,22H,12-13H2,1-3H3/t17-,18+,22?
InChIKeyXBUFSHBSYNEXAV-VSOVRNOCSA-N
MW433.49 g/mol
LogP2.50
Rot. Bonds4

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

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one (PubChem CID 59576932) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one
PubChem CID59576932
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one
SMILESCc1cccc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)c1
InChIInChI=1S/C24H24FN5O2/c1-14-5-4-6-15(9-14)23(32)30-12-17-18(13-30)22(17)29(3)24-27-20(10-21(31)28(24)2)16-7-8-26-11-19(16)25/h4-11,17-18,22H,12-13H2,1-3H3/t17-,18+,22?
InChIKeyXBUFSHBSYNEXAV-VSOVRNOCSA-N
XLogP2.50
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one (CID 59576932) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one is Cc1cccc(C(=O)N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)c1.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
The InChIKey is XBUFSHBSYNEXAV-VSOVRNOCSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-14-5-4-6-15(9-14)23(32)30-12-17-18(13-30)22(17)29(3)24-27-20(10-21(31)28(24)2)16-7-8-26-11-19(16)25/h4-11,17-18,22H,12-13H2,1-3H3/t17-,18+,22?.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one has a molecular weight of 433.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1R,5S)-3-(3-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one is sourced from PubChem (CID 59576932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).