3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile

C25H19FN6OS — CID 58405370

IUPAC3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile
SMILESCCC1C(=O)N(C)c2cnc(-c3cnsc3-c3ccc(F)cc3)nc2N1c1cccc(C#N)c1
InChIInChI=1S/C25H19FN6OS/c1-3-20-25(33)31(2)21-14-28-23(19-13-29-34-22(19)16-7-9-17(26)10-8-16)30-24(21)32(20)18-6-4-5-15(11-18)12-27/h4-11,13-14,20H,3H2,1-2H3
InChIKeyFSFKCXZAAVFVIZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.17
Rot. Bonds4

About 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile

3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile (PubChem CID 58405370) has the molecular formula C25H19FN6OS and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile
PubChem CID58405370
Molecular FormulaC25H19FN6OS
Molecular Weight470.53 g/mol
Exact Mass470.13
IUPAC Name3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile
SMILESCCC1C(=O)N(C)c2cnc(-c3cnsc3-c3ccc(F)cc3)nc2N1c1cccc(C#N)c1
InChIInChI=1S/C25H19FN6OS/c1-3-20-25(33)31(2)21-14-28-23(19-13-29-34-22(19)16-7-9-17(26)10-8-16)30-24(21)32(20)18-6-4-5-15(11-18)12-27/h4-11,13-14,20H,3H2,1-2H3
InChIKeyFSFKCXZAAVFVIZ-UHFFFAOYSA-N
XLogP5.17
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979779
2-chloro-7-ethyl-5-methyl-8-(3-pyrimidin-5-ylphenyl)-7H-pteridin-6-one
CID 58405320
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510
3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979737
2-chloro-7-ethyl-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405293
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 67261109
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
4-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-5-(4-fluorophenyl)-1,2-thiazole
CID 123416954
(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-pyrimidin-5-yl-7H-pteridin-6-one
CID 71602829
8-cyclopentyl-7-ethyl-5-methyl-2-(2-oxo-1H-pyridin-4-yl)-7H-pteridin-6-one
CID 67254335
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-(3-phenyl-4-pyridinyl)-7H-pteridin-6-one
CID 58405739

Frequently Asked Questions

What is the IUPAC name of 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile?
The IUPAC name of 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile (CID 58405370) is 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile.
What is the SMILES notation for 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile?
The canonical SMILES for 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile is CCC1C(=O)N(C)c2cnc(-c3cnsc3-c3ccc(F)cc3)nc2N1c1cccc(C#N)c1.
What is the InChIKey of 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile?
The InChIKey is FSFKCXZAAVFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6OS/c1-3-20-25(33)31(2)21-14-28-23(19-13-29-34-22(19)16-7-9-17(26)10-8-16)30-24(21)32(20)18-6-4-5-15(11-18)12-27/h4-11,13-14,20H,3H2,1-2H3.
What are the key properties of 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile?
3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile has a molecular weight of 470.53 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile is sourced from PubChem (CID 58405370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).