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

C21H26N6O2 — CID 137261139

IUPAC1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCN(C(=O)Cc4ccccc4)CC3)nc21
InChIInChI=1S/C21H26N6O2/c1-21(2,3)27-18-16(14-22-27)19(29)24-20(23-18)26-11-9-25(10-12-26)17(28)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,23,24,29)
InChIKeyOBFBPFQBJONYQS-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.77
Rot. Bonds3

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

1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261139) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261139
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCN(C(=O)Cc4ccccc4)CC3)nc21
InChIInChI=1S/C21H26N6O2/c1-21(2,3)27-18-16(14-22-27)19(29)24-20(23-18)26-11-9-25(10-12-26)17(28)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,23,24,29)
InChIKeyOBFBPFQBJONYQS-UHFFFAOYSA-N
XLogP1.77
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261018
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-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261162
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 137275960
ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate
CID 137271753
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
1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137263223
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
1-methyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 141390559
1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260961
1-tert-butyl-6-(2-methyl-2-phenylmorpholin-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264916

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261139) is 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(N3CCN(C(=O)Cc4ccccc4)CC3)nc21.
What is the InChIKey of 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OBFBPFQBJONYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-21(2,3)27-18-16(14-22-27)19(29)24-20(23-18)26-11-9-25(10-12-26)17(28)13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,23,24,29).
What are the key properties of 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).