ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C24H31N5O4 — CID 145116358

IUPACethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC.CC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4cccc(O)c4)c3=O)CC2)CC1
InChIInChI=1S/C22H25N5O4.C2H6/c1-21(5-6-21)20(30)25-9-7-22(31,8-10-25)13-26-14-23-18-17(19(26)29)12-24-27(18)15-3-2-4-16(28)11-15;1-2/h2-4,11-12,14,28,31H,5-10,13H2,1H3;1-2H3
InChIKeyFGLMAUFKIKJCGL-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.47
Rot. Bonds4

About ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 145116358) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID145116358
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nameethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC.CC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4cccc(O)c4)c3=O)CC2)CC1
InChIInChI=1S/C22H25N5O4.C2H6/c1-21(5-6-21)20(30)25-9-7-22(31,8-10-25)13-26-14-23-18-17(19(26)29)12-24-27(18)15-3-2-4-16(28)11-15;1-2/h2-4,11-12,14,28,31H,5-10,13H2,1H3;1-2H3
InChIKeyFGLMAUFKIKJCGL-UHFFFAOYSA-N
XLogP2.47
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436210
1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436665
1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121456878
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
1-[4-[(1R,4R)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436593
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 139427190
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-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]-1-[4-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435795
7-(3-bromophenyl)-6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451395
1-(3-bromophenyl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222107
3-[3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 121437026

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 145116358) is ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is CC.CC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4cccc(O)c4)c3=O)CC2)CC1.
What is the InChIKey of ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FGLMAUFKIKJCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4.C2H6/c1-21(5-6-21)20(30)25-9-7-22(31,8-10-25)13-26-14-23-18-17(19(26)29)12-24-27(18)15-3-2-4-16(28)11-15;1-2/h2-4,11-12,14,28,31H,5-10,13H2,1H3;1-2H3.
What are the key properties of ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 453.54 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 145116358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).