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

C24H25FN6O2 — CID 123453714

IUPAC2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(OCC)nc2)cc1F
InChIInChI=1S/C24H25FN6O2/c1-4-33-20-8-6-16(14-28-20)21-22(15-5-7-19(27-2)18(25)13-15)29-24(30(3)23(21)32)31-11-9-17(26)10-12-31/h5-8,13-14,17H,4,9-12,26H2,1,3H3
InChIKeyZRIBQAJLSHUYAD-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.53
Rot. Bonds5

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

2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (PubChem CID 123453714) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
PubChem CID123453714
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(OCC)nc2)cc1F
InChIInChI=1S/C24H25FN6O2/c1-4-33-20-8-6-16(14-28-20)21-22(15-5-7-19(27-2)18(25)13-15)29-24(30(3)23(21)32)31-11-9-17(26)10-12-31/h5-8,13-14,17H,4,9-12,26H2,1,3H3
InChIKeyZRIBQAJLSHUYAD-UHFFFAOYSA-N
XLogP3.53
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[3-(4-Fluoro-2-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137642944
N-ethyl-6-(4-fluorophenoxy)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 23728806
2-[3-(2-Ethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137649023
6-(2-fluorophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 23728626
6-[(4-Fluorophenyl)oxy]-N-[2-(methyloxy)ethyl]-N-(4-{[(3S)-3-methyl-1-piperazinyl]methyl}phenyl)-3-pyridinecarboxamide
CID 59262173
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (CID 123453714) is 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-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-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(OCC)nc2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The InChIKey is ZRIBQAJLSHUYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-4-33-20-8-6-16(14-28-20)21-22(15-5-7-19(27-2)18(25)13-15)29-24(30(3)23(21)32)31-11-9-17(26)10-12-31/h5-8,13-14,17H,4,9-12,26H2,1,3H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one has a molecular weight of 448.50 g/mol, XLogP of 3.53, 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-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123453714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).