5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C30H31N7O3 — CID 121436175

IUPAC5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1)n1cccn1
InChIInChI=1S/C30H31N7O3/c1-22(36-15-5-14-32-36)18-27(38)34-16-12-30(40,13-17-34)20-35-21-31-28-26(29(35)39)19-33-37(28)25-10-8-24(9-11-25)23-6-3-2-4-7-23/h2-11,14-15,19,21-22,40H,12-13,16-18,20H2,1H3/t22-/m1/s1
InChIKeyOUURLWZFYANGRD-JOCHJYFZSA-N
MW537.62 g/mol
LogP3.45
Rot. Bonds7

About 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436175) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121436175
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1)n1cccn1
InChIInChI=1S/C30H31N7O3/c1-22(36-15-5-14-32-36)18-27(38)34-16-12-30(40,13-17-34)20-35-21-31-28-26(29(35)39)19-33-37(28)25-10-8-24(9-11-25)23-6-3-2-4-7-23/h2-11,14-15,19,21-22,40H,12-13,16-18,20H2,1H3/t22-/m1/s1
InChIKeyOUURLWZFYANGRD-JOCHJYFZSA-N
XLogP3.45
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-fluorophenyl)-5-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435744
5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435947
5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436565
5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435814
5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436049
4-hydroxy-4-[[1-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 121436374
5-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 134274616
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxy-N-propan-2-ylpiperidine-1-carboxamide
CID 121456946
1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436072

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121436175) is 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1)n1cccn1.
What is the InChIKey of 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OUURLWZFYANGRD-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-22(36-15-5-14-32-36)18-27(38)34-16-12-30(40,13-17-34)20-35-21-31-28-26(29(35)39)19-33-37(28)25-10-8-24(9-11-25)23-6-3-2-4-7-23/h2-11,14-15,19,21-22,40H,12-13,16-18,20H2,1H3/t22-/m1/s1.
What are the key properties of 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 537.62 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).