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

C30H30N4O5 — CID 162747271

IUPAC2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)CCc3ccc(C(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H30N4O5/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)30(2,3)29(36)37/h5-11,13-14,16-19H,4,12,15H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyXBTJYANNNNORKC-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.66
Rot. Bonds11

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

2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (PubChem CID 162747271) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
PubChem CID162747271
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)CCc3ccc(C(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H30N4O5/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)30(2,3)29(36)37/h5-11,13-14,16-19H,4,12,15H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyXBTJYANNNNORKC-UHFFFAOYSA-N
XLogP5.66
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.66
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-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (CID 162747271) is 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-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]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is CCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)CCc3ccc(C(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]phenyl]-2-methylpropanoic acid?
The InChIKey is XBTJYANNNNORKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/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)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]phenyl]-2-methylpropanoic acid?
2-[4-[3-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.66, 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-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 162747271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).