2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine

C29H27N9O — CID 138744288

About 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine

2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine (PubChem CID 138744288) has the molecular formula C29H27N9O and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine
• PubChem CID: 138744288
• Molecular Formula: C29H27N9O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(Oc3cc(N)ccn3)ccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H27N9O/c1-4-25-33-27-17(2)13-18(3)32-29(27)38(25)16-19-5-7-20(8-6-19)24-15-22(39-26-14-21(30)11-12-31-26)9-10-23(24)28-34-36-37-35-28/h5-15H,4,16H2,1-3H3,(H2,30,31)(H,34,35,36,37)
• InChIKey: JCXBEKAYESYWSC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine?

The IUPAC name of 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine (CID 138744288) is 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine.

What is the SMILES notation for 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine?

The canonical SMILES for 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(Oc3cc(N)ccn3)ccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine?

The InChIKey is JCXBEKAYESYWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O/c1-4-25-33-27-17(2)13-18(3)32-29(27)38(25)16-19-5-7-20(8-6-19)24-15-22(39-26-14-21(30)11-12-31-26)9-10-23(24)28-34-36-37-35-28/h5-15H,4,16H2,1-3H3,(H2,30,31)(H,34,35,36,37).

What are the key properties of 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine?

2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine has a molecular weight of 517.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)phenoxy]pyridin-4-amine is sourced from PubChem (CID 138744288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).