9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine

C15H14F3N5O — CID 10065640

IUPAC9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1OC
InChIInChI=1S/C15H14F3N5O/c1-19-12-11-13(22-14(21-12)15(16,17)18)23(8-20-11)7-9-5-3-4-6-10(9)24-2/h3-6,8H,7H2,1-2H3,(H,19,21,22)
InChIKeyXHFKMHJCBHTVLX-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.94
Rot. Bonds4

About 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine

9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 10065640) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
PubChem CID10065640
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1OC
InChIInChI=1S/C15H14F3N5O/c1-19-12-11-13(22-14(21-12)15(16,17)18)23(8-20-11)7-9-5-3-4-6-10(9)24-2/h3-6,8H,7H2,1-2H3,(H,19,21,22)
InChIKeyXHFKMHJCBHTVLX-UHFFFAOYSA-N
XLogP2.94
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine (CID 10065640) is 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine is CNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1OC.
What is the InChIKey of 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is XHFKMHJCBHTVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O/c1-19-12-11-13(22-14(21-12)15(16,17)18)23(8-20-11)7-9-5-3-4-6-10(9)24-2/h3-6,8H,7H2,1-2H3,(H,19,21,22).
What are the key properties of 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 337.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 10065640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).