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

C15H17F3N6O — CID 58405400

IUPAC(7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCC[C@H]1C(=O)N(C)c2cnc(-n3ccnc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C15H17F3N6O/c1-3-10-13(25)22(2)11-8-20-14(23-7-5-19-9-23)21-12(11)24(10)6-4-15(16,17)18/h5,7-10H,3-4,6H2,1-2H3/t10-/m0/s1
InChIKeyZBKNLQQQFXQVKX-JTQLQIEISA-N
MW354.34 g/mol
LogP2.18
Rot. Bonds4

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

(7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 58405400) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID58405400
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name(7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCC[C@H]1C(=O)N(C)c2cnc(-n3ccnc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C15H17F3N6O/c1-3-10-13(25)22(2)11-8-20-14(23-7-5-19-9-23)21-12(11)24(10)6-4-15(16,17)18/h5,7-10H,3-4,6H2,1-2H3/t10-/m0/s1
InChIKeyZBKNLQQQFXQVKX-JTQLQIEISA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 58405400) is (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CC[C@H]1C(=O)N(C)c2cnc(-n3ccnc3)nc2N1CCC(F)(F)F.
What is the InChIKey of (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is ZBKNLQQQFXQVKX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-3-10-13(25)22(2)11-8-20-14(23-7-5-19-9-23)21-12(11)24(10)6-4-15(16,17)18/h5,7-10H,3-4,6H2,1-2H3/t10-/m0/s1.
What are the key properties of (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
(7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 354.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 58405400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).