2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid

C30H30N4O6 — CID 162747277

IUPAC2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)CCc3ccc(OC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H30N4O6/c1-4-38-25-9-6-16-32-28(25)39-23-8-5-7-21(17-23)24-18-31-19-26(33-24)34-27(35)15-12-20-10-13-22(14-11-20)40-30(2,3)29(36)37/h5-11,13-14,16-19H,4,12,15H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyYDHCZJBEHGFKNV-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.54
Rot. Bonds12

About 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid (PubChem CID 162747277) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid
PubChem CID162747277
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)CCc3ccc(OC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H30N4O6/c1-4-38-25-9-6-16-32-28(25)39-23-8-5-7-21(17-23)24-18-31-19-26(33-24)34-27(35)15-12-20-10-13-22(14-11-20)40-30(2,3)29(36)37/h5-11,13-14,16-19H,4,12,15H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyYDHCZJBEHGFKNV-UHFFFAOYSA-N
XLogP5.54
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-[3-(2-ethoxyphenoxy)phenyl]pyrazin-2-yl]-2-(4-ethylphenyl)acetamide
CID 170022142
N-[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]-3-phenylpropanamide
CID 162747313
N-[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]-2-(4-ethylphenyl)acetamide
CID 170022045
2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid
CID 156541099
3-[(3-ethoxy-2-pyridinyl)oxy]phenol
CID 113371152
2-methyl-2-(3-pyridin-4-ylphenoxy)propanoic acid
CID 117051555
3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
CID 156540954
N-[2-(4-ethoxyphenoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 29224760
N-(3-methoxyphenyl)-3-pyridin-4-ylpropanamide
CID 110468427
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-(2-ethoxyphenyl)propanamide
CID 46485355
2-methyl-2-(4-pyridin-4-ylphenoxy)propanoic acid
CID 117051509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid (CID 162747277) is 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid is CCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)CCc3ccc(OC(C)(C)C(=O)O)cc3)n2)c1.
What is the InChIKey of 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YDHCZJBEHGFKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-4-38-25-9-6-16-32-28(25)39-23-8-5-7-21(17-23)24-18-31-19-26(33-24)34-27(35)15-12-20-10-13-22(14-11-20)40-30(2,3)29(36)37/h5-11,13-14,16-19H,4,12,15H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 542.59 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 162747277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).