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

C16H16F3N5S — CID 5271724

IUPACN,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCSc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H16F3N5S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(25-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyOJHVEEBFYMZRRX-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.68
Rot. Bonds4

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

N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271724) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
PubChem CID5271724
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC NameN,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCSc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H16F3N5S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(25-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyOJHVEEBFYMZRRX-UHFFFAOYSA-N
XLogP3.68
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.68
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-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (CID 5271724) is N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is CSc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is OJHVEEBFYMZRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(25-3)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
N,N-dimethyl-9-[(4-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 367.40 g/mol, XLogP of 3.68, 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-methylsulfanylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).