ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate

C35H35N3O4 — CID 135364928

IUPACethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
SMILESCCOC(=O)C(Cc1cc(C)c(C)o1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C35H35N3O4/c1-4-40-35(39)32(21-30-19-24(2)25(3)42-30)38-34-31(20-26-11-7-5-8-12-26)37-33(22-36-34)28-15-17-29(18-16-28)41-23-27-13-9-6-10-14-27/h5-19,22,32H,4,20-21,23H2,1-3H3,(H,36,38)
InChIKeyQAWFPCIZGAYRPA-UHFFFAOYSA-N
MW561.68 g/mol
LogP7.11
Rot. Bonds12

About ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate

ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate (PubChem CID 135364928) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
PubChem CID135364928
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Nameethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
SMILESCCOC(=O)C(Cc1cc(C)c(C)o1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C35H35N3O4/c1-4-40-35(39)32(21-30-19-24(2)25(3)42-30)38-34-31(20-26-11-7-5-8-12-26)37-33(22-36-34)28-15-17-29(18-16-28)41-23-27-13-9-6-10-14-27/h5-19,22,32H,4,20-21,23H2,1-3H3,(H,36,38)
InChIKeyQAWFPCIZGAYRPA-UHFFFAOYSA-N
XLogP7.11
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
CID 135364617
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate
CID 135364770
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
CID 135364642
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(4,5-dimethylfuran-2-yl)propanoic acid
CID 135368201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate?
The IUPAC name of ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate (CID 135364928) is ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate.
What is the SMILES notation for ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate?
The canonical SMILES for ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate is CCOC(=O)C(Cc1cc(C)c(C)o1)Nc1ncc(-c2ccc(OCc3ccccc3)cc2)nc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate?
The InChIKey is QAWFPCIZGAYRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-4-40-35(39)32(21-30-19-24(2)25(3)42-30)38-34-31(20-26-11-7-5-8-12-26)37-33(22-36-34)28-15-17-29(18-16-28)41-23-27-13-9-6-10-14-27/h5-19,22,32H,4,20-21,23H2,1-3H3,(H,36,38).
What are the key properties of ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate?
ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate has a molecular weight of 561.68 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate is sourced from PubChem (CID 135364928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).