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

C32H44ClN5O4 — CID 135334887

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

tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 135334887) has the molecular formula C32H44ClN5O4 and a molecular weight of 598.19 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 135334887
• Molecular Formula: C32H44ClN5O4
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.31
• IUPAC Name: tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1cc(OC)c(-c2cn3ccc(NC4CCC(NCC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl
• InChI: InChI=1S/C32H44ClN5O4/c1-32(2,3)42-31(39)37-13-10-21(11-14-37)19-34-22-6-8-23(9-7-22)35-24-12-15-38-20-27(36-30(38)16-24)25-17-26(33)29(41-5)18-28(25)40-4/h12,15-18,20-23,34-35H,6-11,13-14,19H2,1-5H3
• InChIKey: XWTWQMSSTFGUAF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 89.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate (CID 135334887) is tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate is COc1cc(OC)c(-c2cn3ccc(NC4CCC(NCC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl.

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

The InChIKey is XWTWQMSSTFGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN5O4/c1-32(2,3)42-31(39)37-13-10-21(11-14-37)19-34-22-6-8-23(9-7-22)35-24-12-15-38-20-27(36-30(38)16-24)25-17-26(33)29(41-5)18-28(25)40-4/h12,15-18,20-23,34-35H,6-11,13-14,19H2,1-5H3.

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

tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 598.19 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135334887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).