methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate

C30H33ClN4O4 — CID 135335108

About methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate

methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate (PubChem CID 135335108) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate
• PubChem CID: 135335108
• Molecular Formula: C30H33ClN4O4
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.22
• IUPAC Name: methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC2CCC(Nc3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)cc1
• InChI: InChI=1S/C30H33ClN4O4/c1-37-27-16-28(38-2)25(31)15-24(27)26-18-35-13-12-23(14-29(35)34-26)33-22-10-8-21(9-11-22)32-17-19-4-6-20(7-5-19)30(36)39-3/h4-7,12-16,18,21-22,32-33H,8-11,17H2,1-3H3
• InChIKey: MFGNCLUIQMYDQW-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate (CID 135335108) is methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCC(Nc3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)cc1.

What is the InChIKey of methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate?

The InChIKey is MFGNCLUIQMYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-37-27-16-28(38-2)25(31)15-24(27)26-18-35-13-12-23(14-29(35)34-26)33-22-10-8-21(9-11-22)32-17-19-4-6-20(7-5-19)30(36)39-3/h4-7,12-16,18,21-22,32-33H,8-11,17H2,1-3H3.

What are the key properties of methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate?

methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate has a molecular weight of 549.07 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 135335108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).