1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C16H21N5OS2 — CID 155193399

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3nc(C(C)(C)C)cs3)c2n1
InChIInChI=1S/C16H21N5OS2/c1-9(2)20-13(22)10-7-17-14(23-6)19-12(10)21(20)15-18-11(8-24-15)16(3,4)5/h7-9H,1-6H3
InChIKeyWXKVJILJEJGBEJ-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.64
Rot. Bonds3

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155193399) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155193399
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3nc(C(C)(C)C)cs3)c2n1
InChIInChI=1S/C16H21N5OS2/c1-9(2)20-13(22)10-7-17-14(23-6)19-12(10)21(20)15-18-11(8-24-15)16(3,4)5/h7-9H,1-6H3
InChIKeyWXKVJILJEJGBEJ-UHFFFAOYSA-N
XLogP3.64
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 155193399) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(C(C)C)n(-c3nc(C(C)(C)C)cs3)c2n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is WXKVJILJEJGBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-9(2)20-13(22)10-7-17-14(23-6)19-12(10)21(20)15-18-11(8-24-15)16(3,4)5/h7-9H,1-6H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 363.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155193399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).