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

C27H30N4O2 — CID 10456041

IUPAC2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O2/c1-5-23-29-24-18(3)16-19(4)28-26(24)31(23)17-20-12-14-22(15-13-20)30(6-2)25(27(32)33)21-10-8-7-9-11-21/h7-16,25H,5-6,17H2,1-4H3,(H,32,33)
InChIKeyPFOYNRHXNOJZBY-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.31
Rot. Bonds8

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

2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (PubChem CID 10456041) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
PubChem CID10456041
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O2/c1-5-23-29-24-18(3)16-19(4)28-26(24)31(23)17-20-12-14-22(15-13-20)30(6-2)25(27(32)33)21-10-8-7-9-11-21/h7-16,25H,5-6,17H2,1-4H3,(H,32,33)
InChIKeyPFOYNRHXNOJZBY-UHFFFAOYSA-N
XLogP5.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.31
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-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The IUPAC name of 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (CID 10456041) is 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)C(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The InChIKey is PFOYNRHXNOJZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-5-23-29-24-18(3)16-19(4)28-26(24)31(23)17-20-12-14-22(15-13-20)30(6-2)25(27(32)33)21-10-8-7-9-11-21/h7-16,25H,5-6,17H2,1-4H3,(H,32,33).
What are the key properties of 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid has a molecular weight of 442.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid is sourced from PubChem (CID 10456041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).