9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine

C18H12F3N5O — CID 85470488

IUPAC9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncc3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)27-14-8-6-12(7-9-14)24-17-22-10-15-16(25-17)26(11-23-15)13-4-2-1-3-5-13/h1-11H,(H,22,24,25)
InChIKeyCLFMGIRGSGDCDZ-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.46
Rot. Bonds4

About 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine

9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine (PubChem CID 85470488) has the molecular formula C18H12F3N5O and a molecular weight of 371.32 g/mol. Its IUPAC name is 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine.

Molecular Properties

Compound Name9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine
PubChem CID85470488
Molecular FormulaC18H12F3N5O
Molecular Weight371.32 g/mol
Exact Mass371.10
IUPAC Name9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncc3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)27-14-8-6-12(7-9-14)24-17-22-10-15-16(25-17)26(11-23-15)13-4-2-1-3-5-13/h1-11H,(H,22,24,25)
InChIKeyCLFMGIRGSGDCDZ-UHFFFAOYSA-N
XLogP4.46
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine?
The IUPAC name of 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine (CID 85470488) is 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine.
What is the SMILES notation for 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine?
The canonical SMILES for 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine is FC(F)(F)Oc1ccc(Nc2ncc3ncn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine?
The InChIKey is CLFMGIRGSGDCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O/c19-18(20,21)27-14-8-6-12(7-9-14)24-17-22-10-15-16(25-17)26(11-23-15)13-4-2-1-3-5-13/h1-11H,(H,22,24,25).
What are the key properties of 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine?
9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine has a molecular weight of 371.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine is sourced from PubChem (CID 85470488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).