9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine

C18H11ClF3N5 — CID 11246262

IUPAC9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Nc2ncnc3c2ncn3-c2ccccc2Cl)cc1
InChIInChI=1S/C18H11ClF3N5/c19-13-3-1-2-4-14(13)27-10-25-15-16(23-9-24-17(15)27)26-12-7-5-11(6-8-12)18(20,21)22/h1-10H,(H,23,24,26)
InChIKeyAFULQCVHMKOOOE-UHFFFAOYSA-N
MW389.77 g/mol
LogP5.23
Rot. Bonds3

About 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine

9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine (PubChem CID 11246262) has the molecular formula C18H11ClF3N5 and a molecular weight of 389.77 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine
PubChem CID11246262
Molecular FormulaC18H11ClF3N5
Molecular Weight389.77 g/mol
Exact Mass389.07
IUPAC Name9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Nc2ncnc3c2ncn3-c2ccccc2Cl)cc1
InChIInChI=1S/C18H11ClF3N5/c19-13-3-1-2-4-14(13)27-10-25-15-16(23-9-24-17(15)27)26-12-7-5-11(6-8-12)18(20,21)22/h1-10H,(H,23,24,26)
InChIKeyAFULQCVHMKOOOE-UHFFFAOYSA-N
XLogP5.23
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.77
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
The IUPAC name of 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine (CID 11246262) is 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine.
What is the SMILES notation for 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
The canonical SMILES for 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine is FC(F)(F)c1ccc(Nc2ncnc3c2ncn3-c2ccccc2Cl)cc1.
What is the InChIKey of 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
The InChIKey is AFULQCVHMKOOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5/c19-13-3-1-2-4-14(13)27-10-25-15-16(23-9-24-17(15)27)26-12-7-5-11(6-8-12)18(20,21)22/h1-10H,(H,23,24,26).
What are the key properties of 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine has a molecular weight of 389.77 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine is sourced from PubChem (CID 11246262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).