4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine

C11H9ClN6S — CID 63698322

IUPAC4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(CSc3ccncn3)nc21
InChIInChI=1S/C11H9ClN6S/c1-18-11-7(4-15-18)10(12)16-8(17-11)5-19-9-2-3-13-6-14-9/h2-4,6H,5H2,1H3
InChIKeyCTIZNGQGWOBOTK-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.10
Rot. Bonds3

About 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine

4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 63698322) has the molecular formula C11H9ClN6S and a molecular weight of 292.75 g/mol. Its IUPAC name is 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID63698322
Molecular FormulaC11H9ClN6S
Molecular Weight292.75 g/mol
Exact Mass292.03
IUPAC Name4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(CSc3ccncn3)nc21
InChIInChI=1S/C11H9ClN6S/c1-18-11-7(4-15-18)10(12)16-8(17-11)5-19-9-2-3-13-6-14-9/h2-4,6H,5H2,1H3
InChIKeyCTIZNGQGWOBOTK-UHFFFAOYSA-N
XLogP2.10
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine (CID 63698322) is 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine is Cn1ncc2c(Cl)nc(CSc3ccncn3)nc21.
What is the InChIKey of 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is CTIZNGQGWOBOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6S/c1-18-11-7(4-15-18)10(12)16-8(17-11)5-19-9-2-3-13-6-14-9/h2-4,6H,5H2,1H3.
What are the key properties of 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine?
4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 292.75 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63698322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).