1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C16H20ClN5OS2 — CID 155191043

IUPAC1-(4-tert-butyl-5-chloro-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)c(Cl)s3)c2n1
InChIInChI=1S/C16H20ClN5OS2/c1-8(2)21-13(23)9-7-18-14(24-6)20-12(9)22(21)15-19-10(11(17)25-15)16(3,4)5/h7-8H,1-6H3
InChIKeyDJSCXURSOOPCLV-UHFFFAOYSA-N
MW397.96 g/mol
LogP4.29
Rot. Bonds3

About 1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155191043) has the molecular formula C16H20ClN5OS2 and a molecular weight of 397.96 g/mol. Its IUPAC name is 1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155191043
Molecular FormulaC16H20ClN5OS2
Molecular Weight397.96 g/mol
Exact Mass397.08
IUPAC Name1-(4-tert-butyl-5-chloro-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)c(Cl)s3)c2n1
InChIInChI=1S/C16H20ClN5OS2/c1-8(2)21-13(23)9-7-18-14(24-6)20-12(9)22(21)15-19-10(11(17)25-15)16(3,4)5/h7-8H,1-6H3
InChIKeyDJSCXURSOOPCLV-UHFFFAOYSA-N
XLogP4.29
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
CID 155709172
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-5-chloro-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-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 155191043) is 1-(4-tert-butyl-5-chloro-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-5-chloro-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-5-chloro-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)c(Cl)s3)c2n1.
What is the InChIKey of 1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is DJSCXURSOOPCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS2/c1-8(2)21-13(23)9-7-18-14(24-6)20-12(9)22(21)15-19-10(11(17)25-15)16(3,4)5/h7-8H,1-6H3.
What are the key properties of 1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 397.96 g/mol, XLogP of 4.29, 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-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155191043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).