2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one

C22H24FN5O — CID 123710149

IUPAC2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2C#CC(C)C)cc1F
InChIInChI=1S/C22H24FN5O/c1-14(2)5-7-17-20(15-6-8-19(25-3)18(23)13-15)26-22(27(4)21(17)29)28-11-9-16(24)10-12-28/h6,8,13-14,16H,9-12,24H2,1-2,4H3
InChIKeyZLSMEXXZKQBXKS-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.07
Rot. Bonds2

About 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one (PubChem CID 123710149) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one
PubChem CID123710149
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2C#CC(C)C)cc1F
InChIInChI=1S/C22H24FN5O/c1-14(2)5-7-17-20(15-6-8-19(25-3)18(23)13-15)26-22(27(4)21(17)29)28-11-9-16(24)10-12-28/h6,8,13-14,16H,9-12,24H2,1-2,4H3
InChIKeyZLSMEXXZKQBXKS-UHFFFAOYSA-N
XLogP3.07
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
CID 123149956
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
2-(4-aminopiperidin-1-yl)-3-ethyl-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]pyrimidin-4-one
CID 123509744
[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 140869129
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483164
6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 123518289
6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 140785024
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile
CID 171743564
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
CID 123319461

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one (CID 123710149) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2C#CC(C)C)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one?
The InChIKey is ZLSMEXXZKQBXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-14(2)5-7-17-20(15-6-8-19(25-3)18(23)13-15)26-22(27(4)21(17)29)28-11-9-16(24)10-12-28/h6,8,13-14,16H,9-12,24H2,1-2,4H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one has a molecular weight of 393.47 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one is sourced from PubChem (CID 123710149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).