1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C11H16N4OS — CID 135402890

IUPAC1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(C(C)(C)C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C11H16N4OS/c1-6-12-8-7(9(16)13-6)10(17-5)14-15(8)11(2,3)4/h1-5H3,(H,12,13,16)
InChIKeyQPGYSZPNDQUHEQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.90
Rot. Bonds1

About 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402890) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402890
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(C(C)(C)C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C11H16N4OS/c1-6-12-8-7(9(16)13-6)10(17-5)14-15(8)11(2,3)4/h1-5H3,(H,12,13,16)
InChIKeyQPGYSZPNDQUHEQ-UHFFFAOYSA-N
XLogP1.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-6-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402889
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 4d
CID 135402891
5-Amino-1-butyl-3-methylsulfanylpyrazole-4-carboxamide
CID 11287631
5-Amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carboxamide
CID 11470212
5-Amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide
CID 16751068
1-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136028892
6-Methyl-3-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 136260168

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402890) is 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(C(C)(C)C)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QPGYSZPNDQUHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-6-12-8-7(9(16)13-6)10(17-5)14-15(8)11(2,3)4/h1-5H3,(H,12,13,16).
What are the key properties of 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 252.34 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).