methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate

C31H32N4O5 — CID 162747317

IUPACmethyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate
SMILESCCOc1ccccc1Oc1cncc(-c2cncc(NC(=O)CCc3ccc(C(C)(C)C(=O)OC)cc3)n2)c1
InChIInChI=1S/C31H32N4O5/c1-5-39-26-8-6-7-9-27(26)40-24-16-22(17-32-18-24)25-19-33-20-28(34-25)35-29(36)15-12-21-10-13-23(14-11-21)31(2,3)30(37)38-4/h6-11,13-14,16-20H,5,12,15H2,1-4H3,(H,34,35,36)
InChIKeyVTRMCQPDXQMNKB-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.75
Rot. Bonds11

About methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate

methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate (PubChem CID 162747317) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate
PubChem CID162747317
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Namemethyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate
SMILESCCOc1ccccc1Oc1cncc(-c2cncc(NC(=O)CCc3ccc(C(C)(C)C(=O)OC)cc3)n2)c1
InChIInChI=1S/C31H32N4O5/c1-5-39-26-8-6-7-9-27(26)40-24-16-22(17-32-18-24)25-19-33-20-28(34-25)35-29(36)15-12-21-10-13-23(14-11-21)31(2,3)30(37)38-4/h6-11,13-14,16-20H,5,12,15H2,1-4H3,(H,34,35,36)
InChIKeyVTRMCQPDXQMNKB-UHFFFAOYSA-N
XLogP5.75
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate (CID 162747317) is methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate is CCOc1ccccc1Oc1cncc(-c2cncc(NC(=O)CCc3ccc(C(C)(C)C(=O)OC)cc3)n2)c1.
What is the InChIKey of methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
The InChIKey is VTRMCQPDXQMNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-5-39-26-8-6-7-9-27(26)40-24-16-22(17-32-18-24)25-19-33-20-28(34-25)35-29(36)15-12-21-10-13-23(14-11-21)31(2,3)30(37)38-4/h6-11,13-14,16-20H,5,12,15H2,1-4H3,(H,34,35,36).
What are the key properties of methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate has a molecular weight of 540.62 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 162747317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).