2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

C21H28N6O3S — CID 11293722

IUPAC2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)nc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C21H28N6O3S/c1-3-15-14-22-27-19(15)24-20(26-12-5-4-6-17(26)11-13-28)25-21(27)23-16-7-9-18(10-8-16)31(2,29)30/h7-10,14,17,28H,3-6,11-13H2,1-2H3,(H,23,24,25)/t17-/m0/s1
InChIKeyCUUOMDXSVBSIMP-KRWDZBQOSA-N
MW444.56 g/mol
LogP2.58
Rot. Bonds7

About 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (PubChem CID 11293722) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
PubChem CID11293722
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)nc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C21H28N6O3S/c1-3-15-14-22-27-19(15)24-20(26-12-5-4-6-17(26)11-13-28)25-21(27)23-16-7-9-18(10-8-16)31(2,29)30/h7-10,14,17,28H,3-6,11-13H2,1-2H3,(H,23,24,25)/t17-/m0/s1
InChIKeyCUUOMDXSVBSIMP-KRWDZBQOSA-N
XLogP2.58
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (CID 11293722) is 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is CCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)nc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The InChIKey is CUUOMDXSVBSIMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-3-15-14-22-27-19(15)24-20(26-12-5-4-6-17(26)11-13-28)25-21(27)23-16-7-9-18(10-8-16)31(2,29)30/h7-10,14,17,28H,3-6,11-13H2,1-2H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 444.56 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 11293722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).