(7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C30H28F12N12O2 — CID 159193270

IUPAC(7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)[C@@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21.CN1C(=O)[C@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21
InChIInChI=1S/2C15H14F6N6O/c2*1-25-10-7-23-13(26-5-3-22-8-26)24-11(10)27(4-2-14(16,17)18)9(12(25)28)6-15(19,20)21/h2*3,5,7-9H,2,4,6H2,1H3/t2*9-/m10/s1
InChIKeyKOIWDLWSHJBQFU-IGXPJQGBSA-N
MW816.61 g/mol
LogP5.44
Rot. Bonds8

About (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

(7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 159193270) has the molecular formula C30H28F12N12O2 and a molecular weight of 816.61 g/mol. Its IUPAC name is (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID159193270
Molecular FormulaC30H28F12N12O2
Molecular Weight816.61 g/mol
Exact Mass816.23
IUPAC Name(7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)[C@@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21.CN1C(=O)[C@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21
InChIInChI=1S/2C15H14F6N6O/c2*1-25-10-7-23-13(26-5-3-22-8-26)24-11(10)27(4-2-14(16,17)18)9(12(25)28)6-15(19,20)21/h2*3,5,7-9H,2,4,6H2,1H3/t2*9-/m10/s1
InChIKeyKOIWDLWSHJBQFU-IGXPJQGBSA-N
XLogP5.44
TPSA134.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 159193270) is (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CN1C(=O)[C@@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21.CN1C(=O)[C@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21.
What is the InChIKey of (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is KOIWDLWSHJBQFU-IGXPJQGBSA-N. The full InChI is InChI=1S/2C15H14F6N6O/c2*1-25-10-7-23-13(26-5-3-22-8-26)24-11(10)27(4-2-14(16,17)18)9(12(25)28)6-15(19,20)21/h2*3,5,7-9H,2,4,6H2,1H3/t2*9-/m10/s1.
What are the key properties of (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
(7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 816.61 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one;(7R)-2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 159193270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).