5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C28H31N5O4 — CID 177379934

IUPAC5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C28H31N5O4/c1-20(21-6-4-3-5-7-21)16-25(34)31-14-12-28(36,13-15-31)18-32-19-29-26-24(27(32)35)17-30-33(26)22-8-10-23(37-2)11-9-22/h3-11,17,19-20,36H,12-16,18H2,1-2H3/t20-/m1/s1
InChIKeyBFEIUSXLOXVVSC-HXUWFJFHSA-N
MW501.59 g/mol
LogP3.14
Rot. Bonds7

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

5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 177379934) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID177379934
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C28H31N5O4/c1-20(21-6-4-3-5-7-21)16-25(34)31-14-12-28(36,13-15-31)18-32-19-29-26-24(27(32)35)17-30-33(26)22-8-10-23(37-2)11-9-22/h3-11,17,19-20,36H,12-16,18H2,1-2H3/t20-/m1/s1
InChIKeyBFEIUSXLOXVVSC-HXUWFJFHSA-N
XLogP3.14
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-(4-Methoxy-phenyl)-5-(2-oxo-propyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1433727
6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
5-(4-Methoxyphenyl)-6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 750040
5-(4-methoxyphenethyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 2033978
1-(3,4-Dimethylphenyl)-5-(4-methoxyphenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 5307766
5-(4-methoxyphenethyl)-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 8031490
5-(4-methoxyphenyl)-6-methyl-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 16194421
[1-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetic acid ethyl ester
CID 1433629
[1-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetic acid methyl ester
CID 1433630
5-{[(3-methoxyphenyl)methylene]amino}-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 9583778

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 177379934) is 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BFEIUSXLOXVVSC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-20(21-6-4-3-5-7-21)16-25(34)31-14-12-28(36,13-15-31)18-32-19-29-26-24(27(32)35)17-30-33(26)22-8-10-23(37-2)11-9-22/h3-11,17,19-20,36H,12-16,18H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 501.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 177379934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).