4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid

C28H27N5O2 — CID 11351776

IUPAC4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(NC)nc3ccccc23)cc1
InChIInChI=1S/C28H27N5O2/c1-5-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-6-7-9-21(20)31-26(29-4)24(23)28(34)35/h6-14H,5,15H2,1-4H3,(H,29,31)(H,34,35)
InChIKeyCFKCMOXRJNHAFP-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.61
Rot. Bonds6

About 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid

4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid (PubChem CID 11351776) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid
PubChem CID11351776
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(NC)nc3ccccc23)cc1
InChIInChI=1S/C28H27N5O2/c1-5-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-6-7-9-21(20)31-26(29-4)24(23)28(34)35/h6-14H,5,15H2,1-4H3,(H,29,31)(H,34,35)
InChIKeyCFKCMOXRJNHAFP-UHFFFAOYSA-N
XLogP5.61
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid (CID 11351776) is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(NC)nc3ccccc23)cc1.
What is the InChIKey of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid?
The InChIKey is CFKCMOXRJNHAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-5-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-6-7-9-21(20)31-26(29-4)24(23)28(34)35/h6-14H,5,15H2,1-4H3,(H,29,31)(H,34,35).
What are the key properties of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid?
4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid has a molecular weight of 465.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(methylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 11351776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).