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

C25H26N4O2 — CID 10409549

IUPAC2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O2/c1-4-21-28-22-16(2)14-17(3)26-24(22)29(21)15-18-10-12-20(13-11-18)27-23(25(30)31)19-8-6-5-7-9-19/h5-14,23,27H,4,15H2,1-3H3,(H,30,31)
InChIKeyNNTXEHYJDBNNKO-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.90
Rot. Bonds7

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

2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (PubChem CID 10409549) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
PubChem CID10409549
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O2/c1-4-21-28-22-16(2)14-17(3)26-24(22)29(21)15-18-10-12-20(13-11-18)27-23(25(30)31)19-8-6-5-7-9-19/h5-14,23,27H,4,15H2,1-3H3,(H,30,31)
InChIKeyNNTXEHYJDBNNKO-UHFFFAOYSA-N
XLogP4.90
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]anilino]-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (CID 10409549) is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The InChIKey is NNTXEHYJDBNNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-4-21-28-22-16(2)14-17(3)26-24(22)29(21)15-18-10-12-20(13-11-18)27-23(25(30)31)19-8-6-5-7-9-19/h5-14,23,27H,4,15H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid has a molecular weight of 414.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 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]anilino]-2-phenylacetic acid is sourced from PubChem (CID 10409549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).