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

C15H16F3N5OS2 — CID 155193477

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC(F)(F)F)n(-c3nc(C(C)(C)C)cs3)c2n1
InChIInChI=1S/C15H16F3N5OS2/c1-14(2,3)9-6-26-13(20-9)23-10-8(5-19-12(21-10)25-4)11(24)22(23)7-15(16,17)18/h5-6H,7H2,1-4H3
InChIKeyAEQUPQYMZYJODL-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.62
Rot. Bonds3

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155193477) has the molecular formula C15H16F3N5OS2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155193477
Molecular FormulaC15H16F3N5OS2
Molecular Weight403.46 g/mol
Exact Mass403.07
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC(F)(F)F)n(-c3nc(C(C)(C)C)cs3)c2n1
InChIInChI=1S/C15H16F3N5OS2/c1-14(2,3)9-6-26-13(20-9)23-10-8(5-19-12(21-10)25-4)11(24)22(23)7-15(16,17)18/h5-6H,7H2,1-4H3
InChIKeyAEQUPQYMZYJODL-UHFFFAOYSA-N
XLogP3.62
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 126785255
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 155709490
6-Methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
CID 153117694
1-(4-Tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155191043
1-(2-Cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155191056
1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193399
1-(4-Tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193402
1-(4-Tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193404
1-[4-(2-Hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170327026
1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170573141

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155193477) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(CC(F)(F)F)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-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is AEQUPQYMZYJODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5OS2/c1-14(2,3)9-6-26-13(20-9)23-10-8(5-19-12(21-10)25-4)11(24)22(23)7-15(16,17)18/h5-6H,7H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 403.46 g/mol, XLogP of 3.62, 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-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155193477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).