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

C37H37N9O2S — CID 67005473

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

N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 67005473) has the molecular formula C37H37N9O2S and a molecular weight of 671.83 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 67005473
• Molecular Formula: C37H37N9O2S
• Molecular Weight: 671.83 g/mol
• Exact Mass: 671.28
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
• SMILES: CN1CCN(CCNC(=O)c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)c2)CC1
• InChI: InChI=1S/C37H37N9O2S/c1-44-17-19-45(20-18-44)16-15-38-35(48)28-10-6-12-30(25-28)41-36-39-14-13-31(42-36)34-33(43-37-46(34)21-22-49-37)27-9-5-11-29(24-27)40-32(47)23-26-7-3-2-4-8-26/h2-14,21-22,24-25H,15-20,23H2,1H3,(H,38,48)(H,40,47)(H,39,41,42)
• InChIKey: ZMHCPZAWUXZUEF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 119.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (CID 67005473) is N-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is CN1CCN(CCNC(=O)c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)c2)CC1.

What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-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 ZMHCPZAWUXZUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O2S/c1-44-17-19-45(20-18-44)16-15-38-35(48)28-10-6-12-30(25-28)41-36-39-14-13-31(42-36)34-33(43-37-46(34)21-22-49-37)27-9-5-11-29(24-27)40-32(47)23-26-7-3-2-4-8-26/h2-14,21-22,24-25H,15-20,23H2,1H3,(H,38,48)(H,40,47)(H,39,41,42).

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

N-[2-(4-methylpiperazin-1-yl)ethyl]-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 671.83 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-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 67005473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).