2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide

C32H35N9O2S — CID 67006440

About 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide

2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide (PubChem CID 67006440) has the molecular formula C32H35N9O2S and a molecular weight of 609.76 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
• PubChem CID: 67006440
• Molecular Formula: C32H35N9O2S
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.26
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
• SMILES: CN1CCN(CC(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)CC1
• InChI: InChI=1S/C32H35N9O2S/c1-38-11-13-39(14-12-38)22-28(42)34-25-4-2-3-23(21-25)29-30(41-17-20-44-32(41)37-29)27-9-10-33-31(36-27)35-24-5-7-26(8-6-24)40-15-18-43-19-16-40/h2-10,17,20-21H,11-16,18-19,22H2,1H3,(H,34,42)(H,33,35,36)
• InChIKey: SALHKVUYNDAMCG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?

The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide (CID 67006440) is 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide is CN1CCN(CC(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)CC1.

What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?

The InChIKey is SALHKVUYNDAMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O2S/c1-38-11-13-39(14-12-38)22-28(42)34-25-4-2-3-23(21-25)29-30(41-17-20-44-32(41)37-29)27-9-10-33-31(36-27)35-24-5-7-26(8-6-24)40-15-18-43-19-16-40/h2-10,17,20-21H,11-16,18-19,22H2,1H3,(H,34,42)(H,33,35,36).

What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide?

2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide has a molecular weight of 609.76 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide is sourced from PubChem (CID 67006440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).