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

C16H15BrF3N5 — CID 5271361

IUPAC8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(Cn2c(Br)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H15BrF3N5/c1-9-4-6-10(7-5-9)8-25-13-11(21-15(25)17)12(24(2)3)22-14(23-13)16(18,19)20/h4-7H,8H2,1-3H3
InChIKeyXOBHEUHPRJVTJY-UHFFFAOYSA-N
MW414.23 g/mol
LogP4.03
Rot. Bonds3

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

8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271361) has the molecular formula C16H15BrF3N5 and a molecular weight of 414.23 g/mol. Its IUPAC name is 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
PubChem CID5271361
Molecular FormulaC16H15BrF3N5
Molecular Weight414.23 g/mol
Exact Mass413.05
IUPAC Name8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(Cn2c(Br)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H15BrF3N5/c1-9-4-6-10(7-5-9)8-25-13-11(21-15(25)17)12(24(2)3)22-14(23-13)16(18,19)20/h4-7H,8H2,1-3H3
InChIKeyXOBHEUHPRJVTJY-UHFFFAOYSA-N
XLogP4.03
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzylaminopurine
CID 62389
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
N6-Benzyl-9H-purine-2,6-diamine
CID 16409607
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
9-Isopropyl-N-[3-(trifluoromethyl)benzyl]-9H-purin-6-amine
CID 49830252
9-Ethyl-8-phenylethynyl-9H-purin-6-ylamine
CID 44300688
9-Benzyl-8-bromoadenine
CID 9904551
3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CID 10063481
9-(2-fluorobenzyl)-6-(methylamino)-9H-purine
CID 127779
9-benzyl-6-chloro-9H-purine
CID 230631
9-benzyl-6-{[(4-fluorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776564
9-benzyl-6-(cyclohexylamino)-9H-purine-2-carbonitrile
CID 24776927

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (CID 5271361) is 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is Cc1ccc(Cn2c(Br)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is XOBHEUHPRJVTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N5/c1-9-4-6-10(7-5-9)8-25-13-11(21-15(25)17)12(24(2)3)22-14(23-13)16(18,19)20/h4-7H,8H2,1-3H3.
What are the key properties of 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 414.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).