9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine

C20H12F6N6 — CID 88584669

IUPAC9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine
SMILES[H]/N=c1/c2ncn(-c3ccc(C(F)(F)F)cc3)c2ncn1/N=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6N6/c21-19(22,23)13-3-1-12(2-4-13)9-30-32-11-29-18-16(17(32)27)28-10-31(18)15-7-5-14(6-8-15)20(24,25)26/h1-11,27H/b27-17-,30-9-
InChIKeyJHMACWBVVASJRP-BWPHZLJGSA-N
MW450.35 g/mol
LogP4.62
Rot. Bonds3

About 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine

9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine (PubChem CID 88584669) has the molecular formula C20H12F6N6 and a molecular weight of 450.35 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine
PubChem CID88584669
Molecular FormulaC20H12F6N6
Molecular Weight450.35 g/mol
Exact Mass450.10
IUPAC Name9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine
SMILES[H]/N=c1/c2ncn(-c3ccc(C(F)(F)F)cc3)c2ncn1/N=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6N6/c21-19(22,23)13-3-1-12(2-4-13)9-30-32-11-29-18-16(17(32)27)28-10-31(18)15-7-5-14(6-8-15)20(24,25)26/h1-11,27H/b27-17-,30-9-
InChIKeyJHMACWBVVASJRP-BWPHZLJGSA-N
XLogP4.62
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine?
The IUPAC name of 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine (CID 88584669) is 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine.
What is the SMILES notation for 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine?
The canonical SMILES for 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine is [H]/N=c1/c2ncn(-c3ccc(C(F)(F)F)cc3)c2ncn1/N=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine?
The InChIKey is JHMACWBVVASJRP-BWPHZLJGSA-N. The full InChI is InChI=1S/C20H12F6N6/c21-19(22,23)13-3-1-12(2-4-13)9-30-32-11-29-18-16(17(32)27)28-10-31(18)15-7-5-14(6-8-15)20(24,25)26/h1-11,27H/b27-17-,30-9-.
What are the key properties of 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine?
9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine has a molecular weight of 450.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)phenyl]-1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]purin-6-imine is sourced from PubChem (CID 88584669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).