8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine

C20H10F10N6 — CID 90458008

IUPAC8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine
SMILESCNn1c(-c2ccc(C(F)(F)F)cc2F)nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc21
InChIInChI=1S/C20H10F10N6/c1-31-36-16(10-4-3-9(6-11(10)21)18(22,23)24)33-13-14(20(28,29)30)34-15(35-17(13)36)8-2-5-12(32-7-8)19(25,26)27/h2-7,31H,1H3
InChIKeyADXDOBUITNHHSU-UHFFFAOYSA-N
MW524.32 g/mol
LogP5.92
Rot. Bonds3

About 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine

8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine (PubChem CID 90458008) has the molecular formula C20H10F10N6 and a molecular weight of 524.32 g/mol. Its IUPAC name is 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine.

Molecular Properties

Compound Name8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine
PubChem CID90458008
Molecular FormulaC20H10F10N6
Molecular Weight524.32 g/mol
Exact Mass524.08
IUPAC Name8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine
SMILESCNn1c(-c2ccc(C(F)(F)F)cc2F)nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc21
InChIInChI=1S/C20H10F10N6/c1-31-36-16(10-4-3-9(6-11(10)21)18(22,23)24)33-13-14(20(28,29)30)34-15(35-17(13)36)8-2-5-12(32-7-8)19(25,26)27/h2-7,31H,1H3
InChIKeyADXDOBUITNHHSU-UHFFFAOYSA-N
XLogP5.92
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.32
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine?
The IUPAC name of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine (CID 90458008) is 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine.
What is the SMILES notation for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine?
The canonical SMILES for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine is CNn1c(-c2ccc(C(F)(F)F)cc2F)nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc21.
What is the InChIKey of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine?
The InChIKey is ADXDOBUITNHHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F10N6/c1-31-36-16(10-4-3-9(6-11(10)21)18(22,23)24)33-13-14(20(28,29)30)34-15(35-17(13)36)8-2-5-12(32-7-8)19(25,26)27/h2-7,31H,1H3.
What are the key properties of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine?
8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine has a molecular weight of 524.32 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine is sourced from PubChem (CID 90458008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).