tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate

C20H24N4O3S — CID 58661890

IUPACtert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2cc(SC)nc3ccnn23)cc1
InChIInChI=1S/C20H24N4O3S/c1-6-26-15-9-7-14(8-10-15)23(19(25)27-20(2,3)4)18-13-17(28-5)22-16-11-12-21-24(16)18/h7-13H,6H2,1-5H3
InChIKeyYFNGRRWZJDAJGE-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate

tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate (PubChem CID 58661890) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
PubChem CID58661890
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2cc(SC)nc3ccnn23)cc1
InChIInChI=1S/C20H24N4O3S/c1-6-26-15-9-7-14(8-10-15)23(19(25)27-20(2,3)4)18-13-17(28-5)22-16-11-12-21-24(16)18/h7-13H,6H2,1-5H3
InChIKeyYFNGRRWZJDAJGE-UHFFFAOYSA-N
XLogP4.92
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate
CID 143292169
(4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid
CID 68949609
(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 68951826
(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 68952990
(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 173124197
[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-(4-ethoxyphenyl)carbamic acid
CID 87633567
tert-butyl N-[4-cyano-6-methyl-5-(pyrrolidin-2-ylmethylamino)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-ethoxyphenyl)carbamate
CID 69275231
benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
CID 68542303
[5-[(4-aminocyclohexyl)amino]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-(4-ethoxyphenyl)carbamic acid
CID 68951897
tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane
CID 143251416
tert-butyl N-(4-cyano-6-methyl-5-oxo-1H-pyrazolo[1,5-a]pyridin-7-yl)-N-(4-ethoxyphenyl)carbamate
CID 58837610
ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 68827831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate?
The IUPAC name of tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate (CID 58661890) is tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate is CCOc1ccc(N(C(=O)OC(C)(C)C)c2cc(SC)nc3ccnn23)cc1.
What is the InChIKey of tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate?
The InChIKey is YFNGRRWZJDAJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-6-26-15-9-7-14(8-10-15)23(19(25)27-20(2,3)4)18-13-17(28-5)22-16-11-12-21-24(16)18/h7-13H,6H2,1-5H3.
What are the key properties of tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate?
tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate has a molecular weight of 400.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate is sourced from PubChem (CID 58661890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).