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

C33H31N5O4 — CID 162747287

IUPAC3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)c1
InChIInChI=1S/C33H31N5O4/c1-4-41-28-14-8-16-35-31(28)42-25-12-6-11-24(18-25)27-20-34-21-30(37-27)38-29-15-7-13-26(36-29)23-10-5-9-22(17-23)19-33(2,3)32(39)40/h5-18,20-21H,4,19H2,1-3H3,(H,39,40)(H,36,37,38)
InChIKeyAHVROPIRKSDNHE-UHFFFAOYSA-N
MW561.64 g/mol
LogP7.19
Rot. Bonds11

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

3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 162747287) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID162747287
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Name3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccnc1Oc1cccc(-c2cncc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)c1
InChIInChI=1S/C33H31N5O4/c1-4-41-28-14-8-16-35-31(28)42-25-12-6-11-24(18-25)27-20-34-21-30(37-27)38-29-15-7-13-26(36-29)23-10-5-9-22(17-23)19-33(2,3)32(39)40/h5-18,20-21H,4,19H2,1-3H3,(H,39,40)(H,36,37,38)
InChIKeyAHVROPIRKSDNHE-UHFFFAOYSA-N
XLogP7.19
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

Integrin-IN-2
CID 139593557
(S)-2-amino-3-(4-(5-(3,4-dimethoxybenzylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894504
3-(4-Phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155518125
3-[3-(Morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155520959
3-[3-[4-(2-Pyridinylamino)phenoxy]-2-pyrazinyl]benzenemethanol
CID 59374074
(3S)-3-Cyclopropyl-3-(3-((5-(2-fluoro-5-methoxyphenyl)-6-morpholinopyrazin-2-yl)methoxy)phenyl)propanoic acid
CID 118645569
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645585
(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645630
US20230322706, Example 6
CID 162747330
US20230322706, Example 14
CID 162747328
US11535615, Example 13
CID 129244902
US20230322706, Example 26
CID 162747271

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (CID 162747287) is 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1cccnc1Oc1cccc(-c2cncc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)c1.
What is the InChIKey of 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is AHVROPIRKSDNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-4-41-28-14-8-16-35-31(28)42-25-12-6-11-24(18-25)27-20-34-21-30(37-27)38-29-15-7-13-26(36-29)23-10-5-9-22(17-23)19-33(2,3)32(39)40/h5-18,20-21H,4,19H2,1-3H3,(H,39,40)(H,36,37,38).
What are the key properties of 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 561.64 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162747287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).