3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one

C25H32N6O3 — CID 139414816

IUPAC3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(NCc3ccnn3C)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C25H32N6O3/c1-19(20-6-4-3-5-7-20)14-23(32)30-12-9-25(34,10-13-30)17-31-18-27-22(15-24(31)33)26-16-21-8-11-28-29(21)2/h3-8,11,15,18-19,26,34H,9-10,12-14,16-17H2,1-2H3
InChIKeyAPIQKRAHGGWDEV-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.14
Rot. Bonds8

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one (PubChem CID 139414816) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one
PubChem CID139414816
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(NCc3ccnn3C)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C25H32N6O3/c1-19(20-6-4-3-5-7-20)14-23(32)30-12-9-25(34,10-13-30)17-31-18-27-22(15-24(31)33)26-16-21-8-11-28-29(21)2/h3-8,11,15,18-19,26,34H,9-10,12-14,16-17H2,1-2H3
InChIKeyAPIQKRAHGGWDEV-UHFFFAOYSA-N
XLogP2.14
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one (CID 139414816) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnc(NCc3ccnn3C)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one?
The InChIKey is APIQKRAHGGWDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-19(20-6-4-3-5-7-20)14-23(32)30-12-9-25(34,10-13-30)17-31-18-27-22(15-24(31)33)26-16-21-8-11-28-29(21)2/h3-8,11,15,18-19,26,34H,9-10,12-14,16-17H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one has a molecular weight of 464.57 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one is sourced from PubChem (CID 139414816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).