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

C21H21N11S — CID 66979676

IUPAC2-[4-[(4R)-4-ethyl-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1cnn(C)c1
InChIInChI=1S/C21H21N11S/c1-5-15-20-27-26-12(2)31(20)16-9-23-18(25-19(16)32(15)13-8-24-29(3)10-13)14-11-30(4)28-17(14)21-22-6-7-33-21/h6-11,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyNWTDFDJBZXEPMJ-OAHLLOKOSA-N
MW459.54 g/mol
LogP3.23
Rot. Bonds4

About 2-[4-[(4R)-4-ethyl-1-methyl-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-[(4R)-4-ethyl-1-methyl-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 66979676) has the molecular formula C21H21N11S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[(4R)-4-ethyl-1-methyl-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-[(4R)-4-ethyl-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
PubChem CID66979676
Molecular FormulaC21H21N11S
Molecular Weight459.54 g/mol
Exact Mass459.17
IUPAC Name2-[4-[(4R)-4-ethyl-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1cnn(C)c1
InChIInChI=1S/C21H21N11S/c1-5-15-20-27-26-12(2)31(20)16-9-23-18(25-19(16)32(15)13-8-24-29(3)10-13)14-11-30(4)28-17(14)21-22-6-7-33-21/h6-11,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyNWTDFDJBZXEPMJ-OAHLLOKOSA-N
XLogP3.23
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[(4R)-4-ethyl-1-methyl-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-[(4R)-4-ethyl-1-methyl-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-[(4R)-4-ethyl-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole (CID 66979676) is 2-[4-[(4R)-4-ethyl-1-methyl-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-[(4R)-4-ethyl-1-methyl-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-[(4R)-4-ethyl-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole is CC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1cnn(C)c1.
What is the InChIKey of 2-[4-[(4R)-4-ethyl-1-methyl-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 NWTDFDJBZXEPMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N11S/c1-5-15-20-27-26-12(2)31(20)16-9-23-18(25-19(16)32(15)13-8-24-29(3)10-13)14-11-30(4)28-17(14)21-22-6-7-33-21/h6-11,15H,5H2,1-4H3/t15-/m1/s1.
What are the key properties of 2-[4-[(4R)-4-ethyl-1-methyl-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-[(4R)-4-ethyl-1-methyl-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 459.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-4-ethyl-1-methyl-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 66979676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).