4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate

C61H61N9O13 — CID 167662104

About 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate

4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate (PubChem CID 167662104) has the molecular formula C61H61N9O13 and a molecular weight of 1128.21 g/mol. Its IUPAC name is 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate.

Molecular Properties

• Compound Name: 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate
• PubChem CID: 167662104
• Molecular Formula: C61H61N9O13
• Molecular Weight: 1128.21 g/mol
• Exact Mass: 1127.44
• IUPAC Name: 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate
• SMILES: COC(=O)c1c(OC)cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc1OC.COc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC)c1C(=O)O.COc1cc(-c2cnc3cc(C(C)(C)C(N)=O)ccn23)cc(OC)c1C(=O)O
• InChI: InChI=1S/C21H21N3O4.C20H21N3O5.C20H19N3O4/c1-21(2,12-22)14-6-7-24-15(11-23-18(24)10-14)13-8-16(26-3)19(20(25)28-5)17(9-13)27-4;1-20(2,19(21)26)12-5-6-23-13(10-22-16(23)9-12)11-7-14(27-3)17(18(24)25)15(8-11)28-4;1-20(2,11-21)13-5-6-23-14(10-22-17(23)9-13)12-7-15(26-3)18(19(24)25)16(8-12)27-4/h6-11H,1-5H3;5-10H,1-4H3,(H2,21,26)(H,24,25);5-10H,1-4H3,(H,24,25)
• InChIKey: SCESDMRAQMZKBA-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 298.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.21
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate?

The IUPAC name of 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate (CID 167662104) is 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate.

What is the SMILES notation for 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate?

The canonical SMILES for 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate is COC(=O)c1c(OC)cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc1OC.COc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC)c1C(=O)O.COc1cc(-c2cnc3cc(C(C)(C)C(N)=O)ccn23)cc(OC)c1C(=O)O.

What is the InChIKey of 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate?

The InChIKey is SCESDMRAQMZKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.C20H21N3O5.C20H19N3O4/c1-21(2,12-22)14-6-7-24-15(11-23-18(24)10-14)13-8-16(26-3)19(20(25)28-5)17(9-13)27-4;1-20(2,19(21)26)12-5-6-23-13(10-22-16(23)9-12)11-7-14(27-3)17(18(24)25)15(8-11)28-4;1-20(2,11-21)13-5-6-23-14(10-22-17(23)9-13)12-7-15(26-3)18(19(24)25)16(8-12)27-4/h6-11H,1-5H3;5-10H,1-4H3,(H2,21,26)(H,24,25);5-10H,1-4H3,(H,24,25).

What are the key properties of 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate?

4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate has a molecular weight of 1128.21 g/mol, XLogP of 9.60, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoic acid;methyl 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxybenzoate is sourced from PubChem (CID 167662104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).