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

C22H28N6O2 — CID 137261018

IUPAC1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(C(=O)N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H28N6O2/c1-5-15-6-8-16(9-7-15)20(30)26-10-12-27(13-11-26)21-24-18-17(19(29)25-21)14-23-28(18)22(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,29)
InChIKeyBHBSWEPXJUJXJY-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.40
Rot. Bonds3

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

1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261018) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261018
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(C(=O)N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H28N6O2/c1-5-15-6-8-16(9-7-15)20(30)26-10-12-27(13-11-26)21-24-18-17(19(29)25-21)14-23-28(18)22(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,29)
InChIKeyBHBSWEPXJUJXJY-UHFFFAOYSA-N
XLogP2.40
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261139
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]acetamide
CID 137260904
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275995
1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264616
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
1-tert-butyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260810
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 63340870
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-ethylbenzamide
CID 137261141

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261018) is 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1ccc(C(=O)N2CCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BHBSWEPXJUJXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-5-15-6-8-16(9-7-15)20(30)26-10-12-27(13-11-26)21-24-18-17(19(29)25-21)14-23-28(18)22(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,29).
What are the key properties of 1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 2.40, 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-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).