6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one

C25H23F2N5O — CID 140785024

IUPAC6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)cc(=O)n2-c2ccc(C3CC3)c(F)c2)cc1F
InChIInChI=1S/C25H23F2N5O/c1-29-22-7-4-16(12-21(22)27)25-30-23(31-10-8-17(28)9-11-31)14-24(33)32(25)18-5-6-19(15-2-3-15)20(26)13-18/h4-7,12-15,17H,2-3,8-11,28H2
InChIKeyODCUHXKIJWYQSC-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.53
Rot. Bonds4

About 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one

6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one (PubChem CID 140785024) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
PubChem CID140785024
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)cc(=O)n2-c2ccc(C3CC3)c(F)c2)cc1F
InChIInChI=1S/C25H23F2N5O/c1-29-22-7-4-16(12-21(22)27)25-30-23(31-10-8-17(28)9-11-31)14-24(33)32(25)18-5-6-19(15-2-3-15)20(26)13-18/h4-7,12-15,17H,2-3,8-11,28H2
InChIKeyODCUHXKIJWYQSC-UHFFFAOYSA-N
XLogP4.53
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 162189948
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 140785018
6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 159558412
5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 159050001
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
[(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone
CID 140909904
[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140909938
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one
CID 123710149
3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
CID 140784996
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140909894
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one
CID 140784974
[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
CID 140909850

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?
The IUPAC name of 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one (CID 140785024) is 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one.
What is the SMILES notation for 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?
The canonical SMILES for 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)cc(=O)n2-c2ccc(C3CC3)c(F)c2)cc1F.
What is the InChIKey of 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?
The InChIKey is ODCUHXKIJWYQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-29-22-7-4-16(12-21(22)27)25-30-23(31-10-8-17(28)9-11-31)14-24(33)32(25)18-5-6-19(15-2-3-15)20(26)13-18/h4-7,12-15,17H,2-3,8-11,28H2.
What are the key properties of 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?
6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one has a molecular weight of 447.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one is sourced from PubChem (CID 140785024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).