2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid

C26H28N4O2 — CID 10365283

IUPAC2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H28N4O2/c1-5-22-28-23-17(2)15-18(3)27-25(23)30(22)16-19-11-13-21(14-12-19)29(4)24(26(31)32)20-9-7-6-8-10-20/h6-15,24H,5,16H2,1-4H3,(H,31,32)
InChIKeySLDCMEISYKBOIQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.92
Rot. Bonds7

About 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid

2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid (PubChem CID 10365283) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid
PubChem CID10365283
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H28N4O2/c1-5-22-28-23-17(2)15-18(3)27-25(23)30(22)16-19-11-13-21(14-12-19)29(4)24(26(31)32)20-9-7-6-8-10-20/h6-15,24H,5,16H2,1-4H3,(H,31,32)
InChIKeySLDCMEISYKBOIQ-UHFFFAOYSA-N
XLogP4.92
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid (CID 10365283) is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid?
The InChIKey is SLDCMEISYKBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-5-22-28-23-17(2)15-18(3)27-25(23)30(22)16-19-11-13-21(14-12-19)29(4)24(26(31)32)20-9-7-6-8-10-20/h6-15,24H,5,16H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid?
2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid has a molecular weight of 428.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-methylanilino]-2-phenylacetic acid is sourced from PubChem (CID 10365283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).