3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid

C30H30N4O5 — CID 162747280

IUPAC3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)n1
InChIInChI=1S/C30H30N4O5/c1-4-38-24-9-5-6-10-25(24)39-28-11-7-8-22(33-28)23-18-31-19-26(32-23)34-27(35)16-20-12-14-21(15-13-20)17-30(2,3)29(36)37/h5-15,18-19H,4,16-17H2,1-3H3,(H,36,37)(H,32,34,35)
InChIKeyBUKLMRHBMKCICU-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.56
Rot. Bonds11

About 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 162747280) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID162747280
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)n1
InChIInChI=1S/C30H30N4O5/c1-4-38-24-9-5-6-10-25(24)39-28-11-7-8-22(33-28)23-18-31-19-26(32-23)34-27(35)16-20-12-14-21(15-13-20)17-30(2,3)29(36)37/h5-15,18-19H,4,16-17H2,1-3H3,(H,36,37)(H,32,34,35)
InChIKeyBUKLMRHBMKCICU-UHFFFAOYSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid (CID 162747280) is 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1Oc1cccc(-c2cncc(NC(=O)Cc3ccc(CC(C)(C)C(=O)O)cc3)n2)n1.
What is the InChIKey of 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is BUKLMRHBMKCICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-4-38-24-9-5-6-10-25(24)39-28-11-7-8-22(33-28)23-18-31-19-26(32-23)34-27(35)16-20-12-14-21(15-13-20)17-30(2,3)29(36)37/h5-15,18-19H,4,16-17H2,1-3H3,(H,36,37)(H,32,34,35).
What are the key properties of 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[6-[6-(2-ethoxyphenoxy)-2-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162747280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).