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

C32H27N7O2S — CID 46886313

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

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 46886313) has the molecular formula C32H27N7O2S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• PubChem CID: 46886313
• Molecular Formula: C32H27N7O2S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.19
• IUPAC Name: N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1ccccc1
• InChI: InChI=1S/C32H27N7O2S/c40-30(22-5-2-1-3-6-22)34-25-8-4-7-23(21-25)28-29(39-17-20-42-32(39)37-28)27-13-14-33-31(36-27)35-24-9-11-26(12-10-24)38-15-18-41-19-16-38/h1-14,17,20-21H,15-16,18-19H2,(H,34,40)(H,33,35,36)
• InChIKey: RTHFWNPDIQOHHX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 46886313) is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1ccccc1.

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

The InChIKey is RTHFWNPDIQOHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2S/c40-30(22-5-2-1-3-6-22)34-25-8-4-7-23(21-25)28-29(39-17-20-42-32(39)37-28)27-13-14-33-31(36-27)35-24-9-11-26(12-10-24)38-15-18-41-19-16-38/h1-14,17,20-21H,15-16,18-19H2,(H,34,40)(H,33,35,36).

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

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 573.68 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 46886313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).