3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid

C32H34N4O5 — CID 162747303

IUPAC3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)C(C)(C)c3ccc(CC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C32H34N4O5/c1-6-40-26-11-8-16-34-28(26)41-24-10-7-9-22(17-24)25-19-33-20-27(35-25)36-29(37)32(4,5)23-14-12-21(13-15-23)18-31(2,3)30(38)39/h7-17,19-20H,6,18H2,1-5H3,(H,38,39)(H,35,36,37)
InChIKeyJTSAMESVXRQCRQ-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.30
Rot. Bonds11

About 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 162747303) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID162747303
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)C(C)(C)c3ccc(CC(C)(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C32H34N4O5/c1-6-40-26-11-8-16-34-28(26)41-24-10-7-9-22(17-24)25-19-33-20-27(35-25)36-29(37)32(4,5)23-14-12-21(13-15-23)18-31(2,3)30(38)39/h7-17,19-20H,6,18H2,1-5H3,(H,38,39)(H,35,36,37)
InChIKeyJTSAMESVXRQCRQ-UHFFFAOYSA-N
XLogP6.30
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid (CID 162747303) is 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid is CCOc1cccnc1Oc1cccc(-c2cncc(NC(=O)C(C)(C)c3ccc(CC(C)(C)C(=O)O)cc3)n2)c1.
What is the InChIKey of 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is JTSAMESVXRQCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-6-40-26-11-8-16-34-28(26)41-24-10-7-9-22(17-24)25-19-33-20-27(35-25)36-29(37)32(4,5)23-14-12-21(13-15-23)18-31(2,3)30(38)39/h7-17,19-20H,6,18H2,1-5H3,(H,38,39)(H,35,36,37).
What are the key properties of 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 554.65 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162747303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).