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

C9H11ClN4O2S — CID 21098058

IUPAC3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
SMILESCC(C)n1nc(Cl)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C9H11ClN4O2S/c1-5(2)14-8-6(7(10)13-14)4-11-9(12-8)17(3,15)16/h4-5H,1-3H3
InChIKeyUBQYECPUEQPJQH-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.46
Rot. Bonds2

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

3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine (PubChem CID 21098058) has the molecular formula C9H11ClN4O2S and a molecular weight of 274.73 g/mol. Its IUPAC name is 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
PubChem CID21098058
Molecular FormulaC9H11ClN4O2S
Molecular Weight274.73 g/mol
Exact Mass274.03
IUPAC Name3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
SMILESCC(C)n1nc(Cl)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C9H11ClN4O2S/c1-5(2)14-8-6(7(10)13-14)4-11-9(12-8)17(3,15)16/h4-5H,1-3H3
InChIKeyUBQYECPUEQPJQH-UHFFFAOYSA-N
XLogP1.46
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine (CID 21098058) is 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine is CC(C)n1nc(Cl)c2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The InChIKey is UBQYECPUEQPJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2S/c1-5(2)14-8-6(7(10)13-14)4-11-9(12-8)17(3,15)16/h4-5H,1-3H3.
What are the key properties of 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine has a molecular weight of 274.73 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 21098058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).