5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C30H28FN5O2 — CID 162675471

IUPAC5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H28FN5O2/c31-24-11-13-25(14-12-24)36-28-26(19-33-36)29(37)35(21-32-28)20-30(38)15-17-34(18-16-30)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,21,27,38H,15-18,20H2
InChIKeyMJULIHOQJFAKOW-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.34
Rot. Bonds6

About 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162675471) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162675471
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H28FN5O2/c31-24-11-13-25(14-12-24)36-28-26(19-33-36)29(37)35(21-32-28)20-30(38)15-17-34(18-16-30)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,21,27,38H,15-18,20H2
InChIKeyMJULIHOQJFAKOW-UHFFFAOYSA-N
XLogP4.34
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121457027
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
1-(4-Fluorophenyl)-6-methyl-5-(3-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3242334
6-(3-Methylphenyl)-5-(4-methylphenyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 1347663
6-[2-(3-Fluorophenyl)ethyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132258853
3-{2-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-7-phenyl-3,7-dihydro-pyrazolo[3,4-d][1,2,3]triazin-4-one
CID 647915
1-(4-Fluoro-phenyl)-5-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650213
5-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650328
5-(4-Fluoro-benzyl)-1-(4-fluoro-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1088449
1-(3,4-Dimethyl-phenyl)-5-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1433577
1-(4-Fluorophenyl)-5-(3-methylbutyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3238117

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 162675471) is 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MJULIHOQJFAKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c31-24-11-13-25(14-12-24)36-28-26(19-33-36)29(37)35(21-32-28)20-30(38)15-17-34(18-16-30)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,21,27,38H,15-18,20H2.
What are the key properties of 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 509.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162675471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).