3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C28H30FN5O3 — CID 139414743

IUPAC3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4F)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H30FN5O3/c1-19(20-8-4-3-5-9-20)16-23(35)33-14-12-28(37,13-15-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-10-6-7-11-22(21)29/h3-11,18-19,37H,12-17H2,1-2H3
InChIKeyPTSGXBFQKPCRMW-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.48
Rot. Bonds6

About 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 139414743) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID139414743
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4F)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H30FN5O3/c1-19(20-8-4-3-5-9-20)16-23(35)33-14-12-28(37,13-15-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-10-6-7-11-22(21)29/h3-11,18-19,37H,12-17H2,1-2H3
InChIKeyPTSGXBFQKPCRMW-UHFFFAOYSA-N
XLogP3.48
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 139414743) is 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4F)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is PTSGXBFQKPCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-19(20-8-4-3-5-9-20)16-23(35)33-14-12-28(37,13-15-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-10-6-7-11-22(21)29/h3-11,18-19,37H,12-17H2,1-2H3.
What are the key properties of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 503.58 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139414743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).