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

C21H23N9OS — CID 66979293

IUPAC2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cnn(C)c3-c3nccs3)nc2N1C1CCOC1
InChIInChI=1S/C21H23N9OS/c1-4-15-20-27-26-12(2)29(20)16-10-23-18(25-19(16)30(15)13-5-7-31-11-13)14-9-24-28(3)17(14)21-22-6-8-32-21/h6,8-10,13,15H,4-5,7,11H2,1-3H3/t13?,15-/m1/s1
InChIKeyLQLMYSQUFBRFTL-AWKYBWMHSA-N
MW449.54 g/mol
LogP2.95
Rot. Bonds4

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

2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole (PubChem CID 66979293) has the molecular formula C21H23N9OS and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole
PubChem CID66979293
Molecular FormulaC21H23N9OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cnn(C)c3-c3nccs3)nc2N1C1CCOC1
InChIInChI=1S/C21H23N9OS/c1-4-15-20-27-26-12(2)29(20)16-10-23-18(25-19(16)30(15)13-5-7-31-11-13)14-9-24-28(3)17(14)21-22-6-8-32-21/h6,8-10,13,15H,4-5,7,11H2,1-3H3/t13?,15-/m1/s1
InChIKeyLQLMYSQUFBRFTL-AWKYBWMHSA-N
XLogP2.95
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one
CID 53261978
7-chloro-4-ethyl-1-methyl-5-(oxan-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223314
(4R)-4-ethyl-7-imidazol-1-yl-1-methyl-5-(oxan-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959268
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-(3-phenyl-4-pyridinyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979399
2-[4-[(4R)-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole
CID 66979666
2-[4-[(4R)-5-(3,4-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
CID 66979580
(4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 161366009
2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile
CID 123711738
(4R)-5-cyclobutyl-4-ethyl-1-methyl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979430
(4R)-7-chloro-4-ethyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87423187
(4R)-5-cyclopentyl-7-(2-cyclopropylimidazol-1-yl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959270
4-[1-[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-2-yl]-1,3-thiazole
CID 66979882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole (CID 66979293) is 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole is CC[C@@H]1c2nnc(C)n2-c2cnc(-c3cnn(C)c3-c3nccs3)nc2N1C1CCOC1.
What is the InChIKey of 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole?
The InChIKey is LQLMYSQUFBRFTL-AWKYBWMHSA-N. The full InChI is InChI=1S/C21H23N9OS/c1-4-15-20-27-26-12(2)29(20)16-10-23-18(25-19(16)30(15)13-5-7-31-11-13)14-9-24-28(3)17(14)21-22-6-8-32-21/h6,8-10,13,15H,4-5,7,11H2,1-3H3/t13?,15-/m1/s1.
What are the key properties of 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole?
2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole has a molecular weight of 449.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-4-ethyl-1-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 66979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).