1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H24ClN5O2 — CID 137264856

IUPAC1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCC(O)(c4ccccc4Cl)CC3)nc21
InChIInChI=1S/C20H24ClN5O2/c1-19(2,3)26-16-13(12-22-26)17(27)24-18(23-16)25-10-8-20(28,9-11-25)14-6-4-5-7-15(14)21/h4-7,12,28H,8-11H2,1-3H3,(H,23,24,27)
InChIKeyMAGAQVKQYURGDW-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.02
Rot. Bonds2

About 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137264856) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137264856
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCC(O)(c4ccccc4Cl)CC3)nc21
InChIInChI=1S/C20H24ClN5O2/c1-19(2,3)26-16-13(12-22-26)17(27)24-18(23-16)25-10-8-20(28,9-11-25)14-6-4-5-7-15(14)21/h4-7,12,28H,8-11H2,1-3H3,(H,23,24,27)
InChIKeyMAGAQVKQYURGDW-UHFFFAOYSA-N
XLogP3.02
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261139
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]acetamide
CID 137260904
1-tert-butyl-6-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261162
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
1-tert-butyl-6-(2-methyl-2-phenylmorpholin-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264916
1-tert-butyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260810
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260721
1-tert-butyl-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137268878
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 137275960
1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260961

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137264856) is 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC(O)(c4ccccc4Cl)CC3)nc21.
What is the InChIKey of 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MAGAQVKQYURGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-19(2,3)26-16-13(12-22-26)17(27)24-18(23-16)25-10-8-20(28,9-11-25)14-6-4-5-7-15(14)21/h4-7,12,28H,8-11H2,1-3H3,(H,23,24,27).
What are the key properties of 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 401.90 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137264856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).