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

C16H16F3N5O2S — CID 5271728

IUPACN,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16F3N5O2S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(7-5-10)27(3,25)26/h4-7,9H,8H2,1-3H3
InChIKeyFNMASYRZGUFGQT-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.36
Rot. Bonds4

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

N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271728) has the molecular formula C16H16F3N5O2S and a molecular weight of 399.40 g/mol. Its IUPAC name is N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
PubChem CID5271728
Molecular FormulaC16H16F3N5O2S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC NameN,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16F3N5O2S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(7-5-10)27(3,25)26/h4-7,9H,8H2,1-3H3
InChIKeyFNMASYRZGUFGQT-UHFFFAOYSA-N
XLogP2.36
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Zolimidine
CID 14652
2,4-Diaminopyrimidine-based antagonist, 7
CID 11846463
9-benzyl-6-(benzylthio)-9H-purin-2-amine
CID 238161
9-[(4-Fluorophenyl)methyl]-6-phenylsulfanylpurine
CID 11175093
9-Benzyl-6-(4-fluorophenyl)sulfanylpurine
CID 11336624
9-Benzyl-6-phenylsulfanylpurine
CID 11347708
6-(dimethylamino)-9-(4-methylbenzyl)-2-(trifluoromethyl)-9H-purine
CID 189916
1-butyl-3-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 1886648
9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271722
9-[[3-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271754
9-[(2-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271758
2-Ethyl-3-(3-(3-(methylsulfonyl)benzyl)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 46226434

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (CID 5271728) is N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is FNMASYRZGUFGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)8-10-4-6-11(7-5-10)27(3,25)26/h4-7,9H,8H2,1-3H3.
What are the key properties of N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 399.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-[(4-methylsulfonylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).