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

C33H31N5O4 — CID 162747300

IUPAC3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)n1
InChIInChI=1S/C33H31N5O4/c1-4-41-27-14-5-6-15-28(27)42-31-17-9-13-25(37-31)26-20-34-21-30(36-26)38-29-16-8-12-24(35-29)23-11-7-10-22(18-23)19-33(2,3)32(39)40/h5-18,20-21H,4,19H2,1-3H3,(H,39,40)(H,35,36,38)
InChIKeyJXVACJDUXUYUQN-UHFFFAOYSA-N
MW561.64 g/mol
LogP7.19
Rot. Bonds11

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

3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 162747300) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID162747300
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Name3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)n1
InChIInChI=1S/C33H31N5O4/c1-4-41-27-14-5-6-15-28(27)42-31-17-9-13-25(37-31)26-20-34-21-30(36-26)38-29-16-8-12-24(35-29)23-11-7-10-22(18-23)19-33(2,3)32(39)40/h5-18,20-21H,4,19H2,1-3H3,(H,39,40)(H,35,36,38)
InChIKeyJXVACJDUXUYUQN-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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (CID 162747300) is 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1Oc1cccc(-c2cncc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)n1.
What is the InChIKey of 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is JXVACJDUXUYUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-4-41-27-14-5-6-15-28(27)42-31-17-9-13-25(37-31)26-20-34-21-30(36-26)38-29-16-8-12-24(35-29)23-11-7-10-22(18-23)19-33(2,3)32(39)40/h5-18,20-21H,4,19H2,1-3H3,(H,39,40)(H,35,36,38).
What are the key properties of 3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[6-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]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-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).