4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile

C24H25F2N5O2 — CID 146472672

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N=C(N3CCC(N)CC3)[N+](C)([O-])C2)cc1F
InChIInChI=1S/C24H25F2N5O2/c1-31(32)14-19(15-5-6-22(33-2)21(26)11-15)23(16-3-4-17(13-27)20(25)12-16)29-24(31)30-9-7-18(28)8-10-30/h3-6,11-12,18H,7-10,14,28H2,1-2H3
InChIKeyUMPHHIOBXZBPFW-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.45
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile (PubChem CID 146472672) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile
PubChem CID146472672
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N=C(N3CCC(N)CC3)[N+](C)([O-])C2)cc1F
InChIInChI=1S/C24H25F2N5O2/c1-31(32)14-19(15-5-6-22(33-2)21(26)11-15)23(16-3-4-17(13-27)20(25)12-16)29-24(31)30-9-7-18(28)8-10-30/h3-6,11-12,18H,7-10,14,28H2,1-2H3
InChIKeyUMPHHIOBXZBPFW-UHFFFAOYSA-N
XLogP3.45
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)pyridine-4-carbonitrile
CID 171744070
2-(4-aminopiperidin-1-yl)-5-(4-cyano-3-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 165141523
2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 171743976
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
CID 122621730
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
CID 168865945
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170261953
4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 129130555
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103086

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile (CID 146472672) is 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile is COc1ccc(C2=C(c3ccc(C#N)c(F)c3)N=C(N3CCC(N)CC3)[N+](C)([O-])C2)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
The InChIKey is UMPHHIOBXZBPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-31(32)14-19(15-5-6-22(33-2)21(26)11-15)23(16-3-4-17(13-27)20(25)12-16)29-24(31)30-9-7-18(28)8-10-30/h3-6,11-12,18H,7-10,14,28H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile has a molecular weight of 453.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-3-oxido-4H-pyrimidin-3-ium-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146472672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).