8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine

C22H14F10N6 — CID 144715312

IUPAC8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine
SMILESFc1cc(C(F)(F)F)ccc1-c1nc2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2[nH]1.[H]N=C(C)C
InChIInChI=1S/C19H7F10N5.C3H7N/c20-10-5-8(17(21,22)23)2-3-9(10)15-31-12-13(19(27,28)29)32-14(33-16(12)34-15)7-1-4-11(30-6-7)18(24,25)26;1-3(2)4/h1-6H,(H,31,32,33,34);4H,1-2H3
InChIKeyUIOFSVILLXLOLV-UHFFFAOYSA-N
MW552.38 g/mol
LogP7.32
Rot. Bonds2

About 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine

8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine (PubChem CID 144715312) has the molecular formula C22H14F10N6 and a molecular weight of 552.38 g/mol. Its IUPAC name is 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine.

Molecular Properties

Compound Name8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine
PubChem CID144715312
Molecular FormulaC22H14F10N6
Molecular Weight552.38 g/mol
Exact Mass552.11
IUPAC Name8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine
SMILESFc1cc(C(F)(F)F)ccc1-c1nc2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2[nH]1.[H]N=C(C)C
InChIInChI=1S/C19H7F10N5.C3H7N/c20-10-5-8(17(21,22)23)2-3-9(10)15-31-12-13(19(27,28)29)32-14(33-16(12)34-15)7-1-4-11(30-6-7)18(24,25)26;1-3(2)4/h1-6H,(H,31,32,33,34);4H,1-2H3
InChIKeyUIOFSVILLXLOLV-UHFFFAOYSA-N
XLogP7.32
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine
CID 123375989
8-(2,5-dichlorophenyl)-2-[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]-6-(trifluoromethyl)-7H-purine
CID 123621022
8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine
CID 90458008
tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate
CID 123234683
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine
CID 90459267
2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72905546
(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine
CID 144715341
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)-1H-imidazole
CID 141217433
1-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158420839
5-[5-(trideuteriomethyl)-1H-imidazol-2-yl]-2-(trifluoromethyl)pyridine
CID 151562232
N-[2-fluoro-3-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 161322658

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine?
The IUPAC name of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine (CID 144715312) is 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine.
What is the SMILES notation for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine?
The canonical SMILES for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine is Fc1cc(C(F)(F)F)ccc1-c1nc2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2[nH]1.[H]N=C(C)C.
What is the InChIKey of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine?
The InChIKey is UIOFSVILLXLOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7F10N5.C3H7N/c20-10-5-8(17(21,22)23)2-3-9(10)15-31-12-13(19(27,28)29)32-14(33-16(12)34-15)7-1-4-11(30-6-7)18(24,25)26;1-3(2)4/h1-6H,(H,31,32,33,34);4H,1-2H3.
What are the key properties of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine?
8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine has a molecular weight of 552.38 g/mol, XLogP of 7.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine is sourced from PubChem (CID 144715312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).