1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

C15H19N5OS2 — CID 155193404

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H19N5OS2/c1-6-19-12(21)9-7-16-13(22-5)18-11(9)20(19)14-17-10(8-23-14)15(2,3)4/h7-8H,6H2,1-5H3
InChIKeyQGCIPWSTWGZRDP-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.08
Rot. Bonds3

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155193404) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155193404
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H19N5OS2/c1-6-19-12(21)9-7-16-13(22-5)18-11(9)20(19)14-17-10(8-23-14)15(2,3)4/h7-8H,6H2,1-5H3
InChIKeyQGCIPWSTWGZRDP-UHFFFAOYSA-N
XLogP3.08
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(Diethylamino)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-YL)methyl]pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 56756606
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
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-(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-(2-Hydroxypropan-2-yl)-1,3-thiazol-2-yl]-6-methylsulfonyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170573107
1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170573141
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(methylthio)pyrimidine-5-carboxamide
CID 118761604

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one (CID 155193404) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is QGCIPWSTWGZRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-6-19-12(21)9-7-16-13(22-5)18-11(9)20(19)14-17-10(8-23-14)15(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 349.49 g/mol, XLogP of 3.08, 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)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155193404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).