2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate

C28H39N5O3S — CID 159869274

IUPAC2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate
SMILESCCC(CC)COC(=O)CSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(C)CC3)cnc12
InChIInChI=1S/C28H39N5O3S/c1-6-20(7-2)18-36-24(34)19-37-27-25-26(33(31-27)17-21-8-10-22(35-5)11-9-21)30-23(16-29-25)32-14-12-28(3,4)13-15-32/h8-11,16,20H,6-7,12-15,17-19H2,1-5H3
InChIKeyJFHOBYIBIZMGTA-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.58
Rot. Bonds11

About 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate

2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate (PubChem CID 159869274) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate.

Molecular Properties

Compound Name2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate
PubChem CID159869274
Molecular FormulaC28H39N5O3S
Molecular Weight525.72 g/mol
Exact Mass525.28
IUPAC Name2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate
SMILESCCC(CC)COC(=O)CSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(C)CC3)cnc12
InChIInChI=1S/C28H39N5O3S/c1-6-20(7-2)18-36-24(34)19-37-27-25-26(33(31-27)17-21-8-10-22(35-5)11-9-21)30-23(16-29-25)32-14-12-28(3,4)13-15-32/h8-11,16,20H,6-7,12-15,17-19H2,1-5H3
InChIKeyJFHOBYIBIZMGTA-UHFFFAOYSA-N
XLogP5.58
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-Fluorophenyl)-2-{[2-(4-methoxyphenyl)imidazo[1,2-B]pyridazin-6-YL]sulfanyl}acetamide
CID 7152123
6-Butylsulfanyl-2-[4-(2-methoxyethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 11302780
6-Butylsulfanyl-2-[4-(2-ethoxyethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 11372173
2-[4-(2-Methoxyethoxy)phenyl]-6-propan-2-ylsulfanylimidazo[1,2-b]pyridazine
CID 11739416
N-(4-Ethylphenyl)-2-{[2-(4-methoxyphenyl)imidazo[1,2-B]pyridazin-6-YL]sulfanyl}acetamide
CID 16030919
2-[4-(2-Ethoxyethoxy)phenyl]-6-(2-methylpropylsulfanyl)imidazo[1,2-b]pyridazine
CID 56683458
2-[4-(2-Methoxyethoxy)phenyl]-6-propylsulfanyl-imidazo[1,2-b]pyridazine
CID 11393767
Benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 3238243
2-(4-Ethoxyphenyl)-6-propylsulfanylimidazo[1,2-b]pyridazine
CID 11358907
7-Ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine
CID 155563692
2-Butylsulfinyl-7-(2,3-dimethylimidazol-4-yl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 135300391
Methyl 2-[2-amino-9-[(4-methoxyphenyl)methyl]purin-6-yl]sulfanylacetate
CID 145973209

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?
The IUPAC name of 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate (CID 159869274) is 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate.
What is the SMILES notation for 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?
The canonical SMILES for 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate is CCC(CC)COC(=O)CSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(C)CC3)cnc12.
What is the InChIKey of 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?
The InChIKey is JFHOBYIBIZMGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-6-20(7-2)18-36-24(34)19-37-27-25-26(33(31-27)17-21-8-10-22(35-5)11-9-21)30-23(16-29-25)32-14-12-28(3,4)13-15-32/h8-11,16,20H,6-7,12-15,17-19H2,1-5H3.
What are the key properties of 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?
2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate has a molecular weight of 525.72 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate is sourced from PubChem (CID 159869274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).