6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine

C14H13ClN4S — CID 63221171

IUPAC6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(CSCc3ccccc3)nc21
InChIInChI=1S/C14H13ClN4S/c1-19-14-11(7-16-19)13(15)17-12(18-14)9-20-8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyMABQDJWTIPQHST-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.45
Rot. Bonds4

About 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine

6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 63221171) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID63221171
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(CSCc3ccccc3)nc21
InChIInChI=1S/C14H13ClN4S/c1-19-14-11(7-16-19)13(15)17-12(18-14)9-20-8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyMABQDJWTIPQHST-UHFFFAOYSA-N
XLogP3.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine (CID 63221171) is 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(Cl)nc(CSCc3ccccc3)nc21.
What is the InChIKey of 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is MABQDJWTIPQHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-19-14-11(7-16-19)13(15)17-12(18-14)9-20-8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3.
What are the key properties of 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 304.81 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63221171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).