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

C36H34N8O2S — CID 67006132

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

3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 67006132) has the molecular formula C36H34N8O2S and a molecular weight of 642.79 g/mol. Its IUPAC name is 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 67006132
• Molecular Formula: C36H34N8O2S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.25
• IUPAC Name: 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCN4CCCC4)c3)n2)c1
• InChI: InChI=1S/C36H34N8O2S/c45-31(22-25-8-2-1-3-9-25)39-28-12-6-10-26(23-28)32-33(44-20-21-47-36(44)42-32)30-14-15-38-35(41-30)40-29-13-7-11-27(24-29)34(46)37-16-19-43-17-4-5-18-43/h1-3,6-15,20-21,23-24H,4-5,16-19,22H2,(H,37,46)(H,39,45)(H,38,40,41)
• InChIKey: DDFWSCAYQJJQHM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 67006132) is 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

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

The canonical SMILES for 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCN4CCCC4)c3)n2)c1.

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

The InChIKey is DDFWSCAYQJJQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O2S/c45-31(22-25-8-2-1-3-9-25)39-28-12-6-10-26(23-28)32-33(44-20-21-47-36(44)42-32)30-14-15-38-35(41-30)40-29-13-7-11-27(24-29)34(46)37-16-19-43-17-4-5-18-43/h1-3,6-15,20-21,23-24H,4-5,16-19,22H2,(H,37,46)(H,39,45)(H,38,40,41).

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

3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 642.79 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 67006132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).