N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C33H30N8O2S — CID 123798182

About N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 123798182) has the molecular formula C33H30N8O2S and a molecular weight of 602.72 g/mol. Its IUPAC name is N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 123798182
• Molecular Formula: C33H30N8O2S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.22
• IUPAC Name: N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
• SMILES: NCC(=O)NCCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5cccs5)c4)nc4ccccn34)n2)cc1
• InChI: InChI=1S/C33H30N8O2S/c34-21-30(43)35-15-13-22-9-11-24(12-10-22)38-33-36-16-14-27(39-33)32-31(40-28-8-1-2-17-41(28)32)23-5-3-6-25(19-23)37-29(42)20-26-7-4-18-44-26/h1-12,14,16-19H,13,15,20-21,34H2,(H,35,43)(H,37,42)(H,36,38,39)
• InChIKey: XGRLCIQQNRAQBN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 139.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 123798182) is N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is NCC(=O)NCCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5cccs5)c4)nc4ccccn34)n2)cc1.

What is the InChIKey of N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

The InChIKey is XGRLCIQQNRAQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O2S/c34-21-30(43)35-15-13-22-9-11-24(12-10-22)38-33-36-16-14-27(39-33)32-31(40-28-8-1-2-17-41(28)32)23-5-3-6-25(19-23)37-29(42)20-26-7-4-18-44-26/h1-12,14,16-19H,13,15,20-21,34H2,(H,35,43)(H,37,42)(H,36,38,39).

What are the key properties of N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?

N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 602.72 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[4-[2-[(2-aminoacetyl)amino]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 123798182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).