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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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).