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

C27H32F2N6O3 — CID 121436665

IUPAC1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4cccc(N5CCC(F)(F)CC5)c4)c3=O)CC2)CC1
InChIInChI=1S/C27H32F2N6O3/c1-25(5-6-25)24(37)33-11-7-26(38,8-12-33)17-34-18-30-22-21(23(34)36)16-31-35(22)20-4-2-3-19(15-20)32-13-9-27(28,29)10-14-32/h2-4,15-16,18,38H,5-14,17H2,1H3
InChIKeyIGUGQXMPHZKORO-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.97
Rot. Bonds5

About 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

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 (PubChem CID 121436665) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121436665
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4cccc(N5CCC(F)(F)CC5)c4)c3=O)CC2)CC1
InChIInChI=1S/C27H32F2N6O3/c1-25(5-6-25)24(37)33-11-7-26(38,8-12-33)17-34-18-30-22-21(23(34)36)16-31-35(22)20-4-2-3-19(15-20)32-13-9-27(28,29)10-14-32/h2-4,15-16,18,38H,5-14,17H2,1H3
InChIKeyIGUGQXMPHZKORO-UHFFFAOYSA-N
XLogP2.97
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 145116358
5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436210
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
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
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
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121457085
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
1-(3-bromophenyl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222107
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436049
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4cccc(N5CCC(F)(F)CC5)c4)c3=O)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is IGUGQXMPHZKORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-25(5-6-25)24(37)33-11-7-26(38,8-12-33)17-34-18-30-22-21(23(34)36)16-31-35(22)20-4-2-3-19(15-20)32-13-9-27(28,29)10-14-32/h2-4,15-16,18,38H,5-14,17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 526.59 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121436665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).