2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one

C24H24F2N6O2 — CID 123326541

IUPAC2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2cnc(OCC)c(F)c2)cc1F
InChIInChI=1S/C24H24F2N6O2/c1-4-34-22-18(26)12-15(13-29-22)20-21(14-5-6-19(28-2)17(25)11-14)30-24(31(3)23(20)33)32-9-7-16(27)8-10-32/h5-6,11-13,16H,4,7-10,27H2,1,3H3
InChIKeyJGSHCMUCQVDLKH-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.66
Rot. Bonds5

About 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one

2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (PubChem CID 123326541) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
PubChem CID123326541
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2cnc(OCC)c(F)c2)cc1F
InChIInChI=1S/C24H24F2N6O2/c1-4-34-22-18(26)12-15(13-29-22)20-21(14-5-6-19(28-2)17(25)11-14)30-24(31(3)23(20)33)32-9-7-16(27)8-10-32/h5-6,11-13,16H,4,7-10,27H2,1,3H3
InChIKeyJGSHCMUCQVDLKH-UHFFFAOYSA-N
XLogP3.66
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

US9573930, Example 93
CID 118483079
US10023543, Example 8
CID 118483108
US9573930, Example 92
CID 118483109
US10023543, Example 58
CID 118483121
US10023543, Example 61
CID 118483150
US9771329, Example 94
CID 118483189
US10023543, Example 26
CID 118489133
US10023543, Example 94
CID 123453714
US10023543, Example 92
CID 123491572
US10717708, Example 129
CID 146521505
US10023543, Example 115
CID 118483088
US10023543, Example 3
CID 118483192

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (CID 123326541) is 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2cnc(OCC)c(F)c2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The InChIKey is JGSHCMUCQVDLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-4-34-22-18(26)12-15(13-29-22)20-21(14-5-6-19(28-2)17(25)11-14)30-24(31(3)23(20)33)32-9-7-16(27)8-10-32/h5-6,11-13,16H,4,7-10,27H2,1,3H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one has a molecular weight of 466.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123326541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).