N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide

C36H34N8O3S — CID 67005412

About N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide

N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 67005412) has the molecular formula C36H34N8O3S and a molecular weight of 658.79 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 67005412
• Molecular Formula: C36H34N8O3S
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.25
• IUPAC Name: N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCN4CCOCC4)c3)n2)c1
• InChI: InChI=1S/C36H34N8O3S/c45-31(22-25-6-2-1-3-7-25)39-28-10-4-8-26(23-28)32-33(44-18-21-48-36(44)42-32)30-12-13-38-35(41-30)40-29-11-5-9-27(24-29)34(46)37-14-15-43-16-19-47-20-17-43/h1-13,18,21,23-24H,14-17,19-20,22H2,(H,37,46)(H,39,45)(H,38,40,41)
• InChIKey: OYLJJCUXVPTNIG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (CID 67005412) is N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCN4CCOCC4)c3)n2)c1.

What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?

The InChIKey is OYLJJCUXVPTNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O3S/c45-31(22-25-6-2-1-3-7-25)39-28-10-4-8-26(23-28)32-33(44-18-21-48-36(44)42-32)30-12-13-38-35(41-30)40-29-11-5-9-27(24-29)34(46)37-14-15-43-16-19-47-20-17-43/h1-13,18,21,23-24H,14-17,19-20,22H2,(H,37,46)(H,39,45)(H,38,40,41).

What are the key properties of N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?

N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 658.79 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67005412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).