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

C15H24N6O3S — CID 137260961

IUPAC1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C15H24N6O3S/c1-15(2,3)21-12-11(10-16-21)13(22)18-14(17-12)19-6-5-7-20(9-8-19)25(4,23)24/h10H,5-9H2,1-4H3,(H,17,18,22)
InChIKeyQZOVCZACRZQDEO-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.35
Rot. Bonds2

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

1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260961) has the molecular formula C15H24N6O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260961
Molecular FormulaC15H24N6O3S
Molecular Weight368.46 g/mol
Exact Mass368.16
IUPAC Name1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C15H24N6O3S/c1-15(2,3)21-12-11(10-16-21)13(22)18-14(17-12)19-6-5-7-20(9-8-19)25(4,23)24/h10H,5-9H2,1-4H3,(H,17,18,22)
InChIKeyQZOVCZACRZQDEO-UHFFFAOYSA-N
XLogP0.35
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261412
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate
CID 137271753
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-(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-(3-pyrazol-1-ylpiperidin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261672
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
1-tert-butyl-6-[4-(1H-imidazol-5-yl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138050416
1-tert-butyl-6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275457
1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261139
1-tert-butyl-6-[3-(fluoromethyl)pyrrolidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146108984

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260961) is 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(N3CCCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QZOVCZACRZQDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O3S/c1-15(2,3)21-12-11(10-16-21)13(22)18-14(17-12)19-6-5-7-20(9-8-19)25(4,23)24/h10H,5-9H2,1-4H3,(H,17,18,22).
What are the key properties of 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 368.46 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).