2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one

C24H22FN7O — CID 123149956

IUPAC2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc3[nH]ncc3c2)cc1F
InChIInChI=1S/C24H22FN7O/c1-27-20-6-4-15(12-18(20)25)22-21(14-3-5-19-16(11-14)13-28-30-19)23(33)31(2)24(29-22)32-9-7-17(26)8-10-32/h3-6,11-13,17H,7-10,26H2,2H3,(H,28,30)
InChIKeyPQBDQAURBGJLFN-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.61
Rot. Bonds3

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

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one (PubChem CID 123149956) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
PubChem CID123149956
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc3[nH]ncc3c2)cc1F
InChIInChI=1S/C24H22FN7O/c1-27-20-6-4-15(12-18(20)25)22-21(14-3-5-19-16(11-14)13-28-30-19)23(33)31(2)24(29-22)32-9-7-17(26)8-10-32/h3-6,11-13,17H,7-10,26H2,2H3,(H,28,30)
InChIKeyPQBDQAURBGJLFN-UHFFFAOYSA-N
XLogP3.61
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one (CID 123149956) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc3[nH]ncc3c2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one?
The InChIKey is PQBDQAURBGJLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-27-20-6-4-15(12-18(20)25)22-21(14-3-5-19-16(11-14)13-28-30-19)23(33)31(2)24(29-22)32-9-7-17(26)8-10-32/h3-6,11-13,17H,7-10,26H2,2H3,(H,28,30).
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one has a molecular weight of 443.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123149956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).