2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one

C25H23FN6O — CID 162189948

IUPAC2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(C)CC3)cc(=O)n2-c2ccc3c(cnn3C)c2)cc1F
InChIInChI=1S/C25H23FN6O/c1-16-8-10-31(11-9-16)23-14-24(33)32(19-5-7-22-18(12-19)15-28-30(22)3)25(29-23)17-4-6-21(27-2)20(26)13-17/h4-7,12-16H,8-11H2,1,3H3
InChIKeyUMEAUDCAEIVRBS-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.71
Rot. Bonds3

About 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one

2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one (PubChem CID 162189948) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
PubChem CID162189948
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(C)CC3)cc(=O)n2-c2ccc3c(cnn3C)c2)cc1F
InChIInChI=1S/C25H23FN6O/c1-16-8-10-31(11-9-16)23-14-24(33)32(19-5-7-22-18(12-19)15-28-30(22)3)25(29-23)17-4-6-21(27-2)20(26)13-17/h4-7,12-16H,8-11H2,1,3H3
InChIKeyUMEAUDCAEIVRBS-UHFFFAOYSA-N
XLogP4.71
TPSA60.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 140785024
[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140909938
5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 159050001
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
1-(1-methylindazol-5-yl)pyrrolidin-3-ol
CID 151995234
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
1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(1-methylindazol-5-yl)pyrazol-1-yl]ethanone
CID 163821170
4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 144991128
[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
CID 140909850
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140910015
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118632994

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one (CID 162189948) is 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(C)CC3)cc(=O)n2-c2ccc3c(cnn3C)c2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The InChIKey is UMEAUDCAEIVRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-16-8-10-31(11-9-16)23-14-24(33)32(19-5-7-22-18(12-19)15-28-30(22)3)25(29-23)17-4-6-21(27-2)20(26)13-17/h4-7,12-16H,8-11H2,1,3H3.
What are the key properties of 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one has a molecular weight of 442.50 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one is sourced from PubChem (CID 162189948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).