5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile

C23H21FN8S — CID 67499885

IUPAC5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
SMILESCCC1c2nnc(C)n2-c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C23H21FN8S/c1-5-16-23-30-29-13(4)32(23)17-11-26-21(28-22(17)31(16)12(2)3)20-19(27-18(10-25)33-20)14-6-8-15(24)9-7-14/h6-9,11-12,16H,5H2,1-4H3
InChIKeyFIYUUMLQIDHVRS-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.85
Rot. Bonds4

About 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile

5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile (PubChem CID 67499885) has the molecular formula C23H21FN8S and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
PubChem CID67499885
Molecular FormulaC23H21FN8S
Molecular Weight460.54 g/mol
Exact Mass460.16
IUPAC Name5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
SMILESCCC1c2nnc(C)n2-c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C23H21FN8S/c1-5-16-23-30-29-13(4)32(23)17-11-26-21(28-22(17)31(16)12(2)3)20-19(27-18(10-25)33-20)14-6-8-15(24)9-7-14/h6-9,11-12,16H,5H2,1-4H3
InChIKeyFIYUUMLQIDHVRS-UHFFFAOYSA-N
XLogP4.85
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile (CID 67499885) is 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile is CCC1c2nnc(C)n2-c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C.
What is the InChIKey of 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The InChIKey is FIYUUMLQIDHVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8S/c1-5-16-23-30-29-13(4)32(23)17-11-26-21(28-22(17)31(16)12(2)3)20-19(27-18(10-25)33-20)14-6-8-15(24)9-7-14/h6-9,11-12,16H,5H2,1-4H3.
What are the key properties of 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile has a molecular weight of 460.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 67499885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).