tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate

C20H26N6O4S — CID 122596901

IUPACtert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate
SMILESCCc1cnn2c(NCc3cccc(NC(=O)OC(C)(C)C)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C20H26N6O4S/c1-6-14-12-22-26-16(14)24-18(31(5,28)29)25-17(26)21-11-13-8-7-9-15(10-13)23-19(27)30-20(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,23,27)(H,21,24,25)
InChIKeyAKEYFMFKXABDFP-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.05
Rot. Bonds6

About tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate

tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate (PubChem CID 122596901) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate
PubChem CID122596901
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Nametert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate
SMILESCCc1cnn2c(NCc3cccc(NC(=O)OC(C)(C)C)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C20H26N6O4S/c1-6-14-12-22-26-16(14)24-18(31(5,28)29)25-17(26)21-11-13-8-7-9-15(10-13)23-19(27)30-20(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,23,27)(H,21,24,25)
InChIKeyAKEYFMFKXABDFP-UHFFFAOYSA-N
XLogP3.05
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate (CID 122596901) is tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate is CCc1cnn2c(NCc3cccc(NC(=O)OC(C)(C)C)c3)nc(S(C)(=O)=O)nc12.
What is the InChIKey of tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate?
The InChIKey is AKEYFMFKXABDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-6-14-12-22-26-16(14)24-18(31(5,28)29)25-17(26)21-11-13-8-7-9-15(10-13)23-19(27)30-20(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,23,27)(H,21,24,25).
What are the key properties of tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate?
tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate has a molecular weight of 446.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 122596901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).