N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine

C14H12F3N5O2S — CID 68523367

IUPACN-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H12F3N5O2S/c1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-5-3-4-6-9(8)25(2,23)24/h3-7H,1-2H3,(H,18,20,21)
InChIKeyHSIGEADQIKJGRS-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.28
Rot. Bonds3

About N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine

N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 68523367) has the molecular formula C14H12F3N5O2S and a molecular weight of 371.34 g/mol. Its IUPAC name is N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine
PubChem CID68523367
Molecular FormulaC14H12F3N5O2S
Molecular Weight371.34 g/mol
Exact Mass371.07
IUPAC NameN-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H12F3N5O2S/c1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-5-3-4-6-9(8)25(2,23)24/h3-7H,1-2H3,(H,18,20,21)
InChIKeyHSIGEADQIKJGRS-UHFFFAOYSA-N
XLogP2.28
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine (CID 68523367) is N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine is CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is HSIGEADQIKJGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2S/c1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-5-3-4-6-9(8)25(2,23)24/h3-7H,1-2H3,(H,18,20,21).
What are the key properties of N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine?
N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 371.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-(2-methylsulfonylphenyl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 68523367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).