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

C20H19N11S — CID 66979710

IUPAC2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1cnn(C)c1
InChIInChI=1S/C20H19N11S/c1-4-14-19-26-23-11-30(19)15-8-22-17(25-18(15)31(14)12-7-24-28(2)9-12)13-10-29(3)27-16(13)20-21-5-6-32-20/h5-11,14H,4H2,1-3H3
InChIKeyTVQWZHUWTKMUPR-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.92
Rot. Bonds4

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

2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole (PubChem CID 66979710) has the molecular formula C20H19N11S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
PubChem CID66979710
Molecular FormulaC20H19N11S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1cnn(C)c1
InChIInChI=1S/C20H19N11S/c1-4-14-19-26-23-11-30(19)15-8-22-17(25-18(15)31(14)12-7-24-28(2)9-12)13-10-29(3)27-16(13)20-21-5-6-32-20/h5-11,14H,4H2,1-3H3
InChIKeyTVQWZHUWTKMUPR-UHFFFAOYSA-N
XLogP2.92
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole (CID 66979710) is 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole is CCC1c2nncn2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1cnn(C)c1.
What is the InChIKey of 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
The InChIKey is TVQWZHUWTKMUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N11S/c1-4-14-19-26-23-11-30(19)15-8-22-17(25-18(15)31(14)12-7-24-28(2)9-12)13-10-29(3)27-16(13)20-21-5-6-32-20/h5-11,14H,4H2,1-3H3.
What are the key properties of 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole has a molecular weight of 445.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 66979710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).