2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine

C15H13ClN6O2S — CID 175424570

IUPAC2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine
SMILESCn1cnc2c(Nc3cccc4ccn(S(C)(=O)=O)c34)nc(Cl)nc21
InChIInChI=1S/C15H13ClN6O2S/c1-21-8-17-11-13(19-15(16)20-14(11)21)18-10-5-3-4-9-6-7-22(12(9)10)25(2,23)24/h3-8H,1-2H3,(H,18,19,20)
InChIKeySCBKLIRNBUGFPW-UHFFFAOYSA-N
MW376.83 g/mol
LogP2.52
Rot. Bonds3

About 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine

2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine (PubChem CID 175424570) has the molecular formula C15H13ClN6O2S and a molecular weight of 376.83 g/mol. Its IUPAC name is 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine
PubChem CID175424570
Molecular FormulaC15H13ClN6O2S
Molecular Weight376.83 g/mol
Exact Mass376.05
IUPAC Name2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine
SMILESCn1cnc2c(Nc3cccc4ccn(S(C)(=O)=O)c34)nc(Cl)nc21
InChIInChI=1S/C15H13ClN6O2S/c1-21-8-17-11-13(19-15(16)20-14(11)21)18-10-5-3-4-9-6-7-22(12(9)10)25(2,23)24/h3-8H,1-2H3,(H,18,19,20)
InChIKeySCBKLIRNBUGFPW-UHFFFAOYSA-N
XLogP2.52
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine?
The IUPAC name of 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine (CID 175424570) is 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine.
What is the SMILES notation for 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine?
The canonical SMILES for 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine is Cn1cnc2c(Nc3cccc4ccn(S(C)(=O)=O)c34)nc(Cl)nc21.
What is the InChIKey of 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine?
The InChIKey is SCBKLIRNBUGFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O2S/c1-21-8-17-11-13(19-15(16)20-14(11)21)18-10-5-3-4-9-6-7-22(12(9)10)25(2,23)24/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine?
2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine has a molecular weight of 376.83 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methyl-N-(1-methylsulfonylindol-7-yl)purin-6-amine is sourced from PubChem (CID 175424570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).