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

C38H32N8O2S — CID 67006014

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

N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 67006014) has the molecular formula C38H32N8O2S and a molecular weight of 664.80 g/mol. Its IUPAC name is N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
• PubChem CID: 67006014
• Molecular Formula: C38H32N8O2S
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.24
• IUPAC Name: N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
• SMILES: CN(CCc1ccccn1)C(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
• InChI: InChI=1S/C38H32N8O2S/c1-45(20-17-29-13-5-6-18-39-29)36(48)28-12-8-15-31(25-28)42-37-40-19-16-32(43-37)35-34(44-38-46(35)21-22-49-38)27-11-7-14-30(24-27)41-33(47)23-26-9-3-2-4-10-26/h2-16,18-19,21-22,24-25H,17,20,23H2,1H3,(H,41,47)(H,40,42,43)
• InChIKey: AVYBAQFJXURDKP-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide (CID 67006014) is N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide.

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

The canonical SMILES for N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide is CN(CCc1ccccn1)C(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1.

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

The InChIKey is AVYBAQFJXURDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N8O2S/c1-45(20-17-29-13-5-6-18-39-29)36(48)28-12-8-15-31(25-28)42-37-40-19-16-32(43-37)35-34(44-38-46(35)21-22-49-38)27-11-7-14-30(24-27)41-33(47)23-26-9-3-2-4-10-26/h2-16,18-19,21-22,24-25H,17,20,23H2,1H3,(H,41,47)(H,40,42,43).

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

N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 664.80 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 67006014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).