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

C20H21N9S — CID 67499077

IUPAC2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-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-n2cnnc21
InChIInChI=1S/C20H21N9S/c1-3-13-19-28-23-9-29(19)16-14(10(2)11-4-5-11)25-17(26-18(16)24-13)12-8-22-27-15(12)20-21-6-7-30-20/h6-11,13H,3-5H2,1-2H3,(H,22,27)(H,24,25,26)/t10?,13-/m1/s1
InChIKeyXYZRYLXVXPQFMN-JLOHTSLTSA-N
MW419.52 g/mol
LogP3.96
Rot. Bonds5

About 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-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-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 67499077) has the molecular formula C20H21N9S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-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-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID67499077
Molecular FormulaC20H21N9S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-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-n2cnnc21
InChIInChI=1S/C20H21N9S/c1-3-13-19-28-23-9-29(19)16-14(10(2)11-4-5-11)25-17(26-18(16)24-13)12-8-22-27-15(12)20-21-6-7-30-20/h6-11,13H,3-5H2,1-2H3,(H,22,27)(H,24,25,26)/t10?,13-/m1/s1
InChIKeyXYZRYLXVXPQFMN-JLOHTSLTSA-N
XLogP3.96
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-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-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-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 67499077) is 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-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-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-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-n2cnnc21.
What is the InChIKey of 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-4,5-dihydro-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The InChIKey is XYZRYLXVXPQFMN-JLOHTSLTSA-N. The full InChI is InChI=1S/C20H21N9S/c1-3-13-19-28-23-9-29(19)16-14(10(2)11-4-5-11)25-17(26-18(16)24-13)12-8-22-27-15(12)20-21-6-7-30-20/h6-11,13H,3-5H2,1-2H3,(H,22,27)(H,24,25,26)/t10?,13-/m1/s1.
What are the key properties of 2-[4-[(4R)-9-(1-cyclopropylethyl)-4-ethyl-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-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 419.52 g/mol, XLogP of 3.96, 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-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 67499077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).