2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole

C21H23N9S — CID 67498464

IUPAC2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCC[C@H]1Nc2nc(-c3cn[nH]c3-c3nccs3)nc(C(C)C3CC3)c2-n2c(C)nnc21
InChIInChI=1S/C21H23N9S/c1-4-14-20-29-27-11(3)30(20)17-15(10(2)12-5-6-12)25-18(26-19(17)24-14)13-9-23-28-16(13)21-22-7-8-31-21/h7-10,12,14H,4-6H2,1-3H3,(H,23,28)(H,24,25,26)/t10?,14-/m1/s1
InChIKeyXSBVXICTVOXQNE-LNUXAPHWSA-N
MW433.55 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole

2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 67498464) has the molecular formula C21H23N9S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID67498464
Molecular FormulaC21H23N9S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCC[C@H]1Nc2nc(-c3cn[nH]c3-c3nccs3)nc(C(C)C3CC3)c2-n2c(C)nnc21
InChIInChI=1S/C21H23N9S/c1-4-14-20-29-27-11(3)30(20)17-15(10(2)12-5-6-12)25-18(26-19(17)24-14)13-9-23-28-16(13)21-22-7-8-31-21/h7-10,12,14H,4-6H2,1-3H3,(H,23,28)(H,24,25,26)/t10?,14-/m1/s1
InChIKeyXSBVXICTVOXQNE-LNUXAPHWSA-N
XLogP4.27
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 67498464) is 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[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-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is CC[C@H]1Nc2nc(-c3cn[nH]c3-c3nccs3)nc(C(C)C3CC3)c2-n2c(C)nnc21.
What is the InChIKey of 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The InChIKey is XSBVXICTVOXQNE-LNUXAPHWSA-N. The full InChI is InChI=1S/C21H23N9S/c1-4-14-20-29-27-11(3)30(20)17-15(10(2)12-5-6-12)25-18(26-19(17)24-14)13-9-23-28-16(13)21-22-7-8-31-21/h7-10,12,14H,4-6H2,1-3H3,(H,23,28)(H,24,25,26)/t10?,14-/m1/s1.
What are the key properties of 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole has a molecular weight of 433.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 67498464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).