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

C15H17N5OS2 — CID 155191056

IUPAC1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3csc(C4CC4)n3)c2n1
InChIInChI=1S/C15H17N5OS2/c1-8(2)19-14(21)10-6-16-15(22-3)18-12(10)20(19)11-7-23-13(17-11)9-4-5-9/h6-9H,4-5H2,1-3H3
InChIKeyNLDGXLPUFWXVNR-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.22
Rot. Bonds4

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

1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155191056) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155191056
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC Name1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3csc(C4CC4)n3)c2n1
InChIInChI=1S/C15H17N5OS2/c1-8(2)19-14(21)10-6-16-15(22-3)18-12(10)20(19)11-7-23-13(17-11)9-4-5-9/h6-9H,4-5H2,1-3H3
InChIKeyNLDGXLPUFWXVNR-UHFFFAOYSA-N
XLogP3.22
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 155191056) is 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(C(C)C)n(-c3csc(C4CC4)n3)c2n1.
What is the InChIKey of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NLDGXLPUFWXVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-8(2)19-14(21)10-6-16-15(22-3)18-12(10)20(19)11-7-23-13(17-11)9-4-5-9/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 347.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155191056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).