3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine

C9H11ClN4S — CID 21098057

IUPAC3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(Cl)nn(C(C)C)c2n1
InChIInChI=1S/C9H11ClN4S/c1-5(2)14-8-6(7(10)13-14)4-11-9(12-8)15-3/h4-5H,1-3H3
InChIKeyPYKQHCLMYAPWRQ-UHFFFAOYSA-N
MW242.74 g/mol
LogP2.78
Rot. Bonds2

About 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine

3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine (PubChem CID 21098057) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
PubChem CID21098057
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC Name3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(Cl)nn(C(C)C)c2n1
InChIInChI=1S/C9H11ClN4S/c1-5(2)14-8-6(7(10)13-14)4-11-9(12-8)15-3/h4-5H,1-3H3
InChIKeyPYKQHCLMYAPWRQ-UHFFFAOYSA-N
XLogP2.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine (CID 21098057) is 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine is CSc1ncc2c(Cl)nn(C(C)C)c2n1.
What is the InChIKey of 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The InChIKey is PYKQHCLMYAPWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c1-5(2)14-8-6(7(10)13-14)4-11-9(12-8)15-3/h4-5H,1-3H3.
What are the key properties of 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine has a molecular weight of 242.74 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methylsulfanyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 21098057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).