2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole

C22H19N9S — CID 123640118

IUPAC2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1ccc(C)cc1
InChIInChI=1S/C22H19N9S/c1-3-16-21-29-26-12-30(21)17-11-24-19(15-10-25-28-18(15)22-23-8-9-32-22)27-20(17)31(16)14-6-4-13(2)5-7-14/h4-12,16H,3H2,1-2H3,(H,25,28)
InChIKeyILKIUBMJDLLUNK-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.48
Rot. Bonds4

About 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole

2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 123640118) has the molecular formula C22H19N9S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID123640118
Molecular FormulaC22H19N9S
Molecular Weight441.52 g/mol
Exact Mass441.15
IUPAC Name2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1ccc(C)cc1
InChIInChI=1S/C22H19N9S/c1-3-16-21-29-26-12-30(21)17-11-24-19(15-10-25-28-18(15)22-23-8-9-32-22)27-20(17)31(16)14-6-4-13(2)5-7-14/h4-12,16H,3H2,1-2H3,(H,25,28)
InChIKeyILKIUBMJDLLUNK-UHFFFAOYSA-N
XLogP4.48
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-({4-[3-phenyl-5-(1,3-thiazol-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24971394
2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
N-(2-aminoethyl)-12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093431
7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 138571253
N-cyclohexyl-6-(1H-indazol-5-yl)imidazo[2,1-b]thiazol-5-amine
CID 25166869
N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44564787
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
6-((2-Methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylthio)methyl)imidazo[2,1-b]thiazole
CID 54582525
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
1-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
CID 71538898
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine
CID 89445572
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
CID 89657803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 123640118) is 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is CCC1c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1ccc(C)cc1.
What is the InChIKey of 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The InChIKey is ILKIUBMJDLLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N9S/c1-3-16-21-29-26-12-30(21)17-11-24-19(15-10-25-28-18(15)22-23-8-9-32-22)27-20(17)31(16)14-6-4-13(2)5-7-14/h4-12,16H,3H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole has a molecular weight of 441.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-5-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 123640118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).