N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine

C17H18F3N5OS — CID 5271370

IUPACN,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(Cn2c(S(C)=O)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C17H18F3N5OS/c1-10-5-7-11(8-6-10)9-25-14-12(21-16(25)27(4)26)13(24(2)3)22-15(23-14)17(18,19)20/h5-8H,9H2,1-4H3
InChIKeyUQAFZDFJGDHPIJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.01
Rot. Bonds4

About N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine

N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271370) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271370
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC NameN,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(Cn2c(S(C)=O)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C17H18F3N5OS/c1-10-5-7-11(8-6-10)9-25-14-12(21-16(25)27(4)26)13(24(2)3)22-15(23-14)17(18,19)20/h5-8H,9H2,1-4H3
InChIKeyUQAFZDFJGDHPIJ-UHFFFAOYSA-N
XLogP3.01
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine (CID 5271370) is N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine is Cc1ccc(Cn2c(S(C)=O)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is UQAFZDFJGDHPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-10-5-7-11(8-6-10)9-25-14-12(21-16(25)27(4)26)13(24(2)3)22-15(23-14)17(18,19)20/h5-8H,9H2,1-4H3.
What are the key properties of N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine?
N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 397.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).