2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid

C28H26N4O5 — CID 162747315

IUPAC2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid
SMILESCCOc1ccccc1Oc1cncc(-c2cncc(NC(=O)CCc3ccc(CC(=O)O)cc3)n2)c1
InChIInChI=1S/C28H26N4O5/c1-2-36-24-5-3-4-6-25(24)37-22-14-21(15-29-16-22)23-17-30-18-26(31-23)32-27(33)12-11-19-7-9-20(10-8-19)13-28(34)35/h3-10,14-18H,2,11-13H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyUWBDVXSOZWUGFT-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.93
Rot. Bonds11

About 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid

2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid (PubChem CID 162747315) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid
PubChem CID162747315
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid
SMILESCCOc1ccccc1Oc1cncc(-c2cncc(NC(=O)CCc3ccc(CC(=O)O)cc3)n2)c1
InChIInChI=1S/C28H26N4O5/c1-2-36-24-5-3-4-6-25(24)37-22-14-21(15-29-16-22)23-17-30-18-26(31-23)32-27(33)12-11-19-7-9-20(10-8-19)13-28(34)35/h3-10,14-18H,2,11-13H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyUWBDVXSOZWUGFT-UHFFFAOYSA-N
XLogP4.93
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid (CID 162747315) is 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid is CCOc1ccccc1Oc1cncc(-c2cncc(NC(=O)CCc3ccc(CC(=O)O)cc3)n2)c1.
What is the InChIKey of 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid?
The InChIKey is UWBDVXSOZWUGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-2-36-24-5-3-4-6-25(24)37-22-14-21(15-29-16-22)23-17-30-18-26(31-23)32-27(33)12-11-19-7-9-20(10-8-19)13-28(34)35/h3-10,14-18H,2,11-13H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid?
2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid has a molecular weight of 498.54 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]acetic acid is sourced from PubChem (CID 162747315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).