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

C36H33N7OS — CID 67005621

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

2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide (PubChem CID 67005621) has the molecular formula C36H33N7OS and a molecular weight of 611.78 g/mol. Its IUPAC name is 2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 67005621
• Molecular Formula: C36H33N7OS
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1)C1CC1c1ccccc1
• InChI: InChI=1S/C36H33N7OS/c44-34(30-23-29(30)24-8-3-1-4-9-24)38-27-11-7-10-25(22-27)32-33(43-20-21-45-36(43)41-32)31-16-17-37-35(40-31)39-26-12-14-28(15-13-26)42-18-5-2-6-19-42/h1,3-4,7-17,20-22,29-30H,2,5-6,18-19,23H2,(H,38,44)(H,37,39,40)
• InChIKey: RRWKLQUJMHKYOK-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide (CID 67005621) is 2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1)C1CC1c1ccccc1.

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

The InChIKey is RRWKLQUJMHKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7OS/c44-34(30-23-29(30)24-8-3-1-4-9-24)38-27-11-7-10-25(22-27)32-33(43-20-21-45-36(43)41-32)31-16-17-37-35(40-31)39-26-12-14-28(15-13-26)42-18-5-2-6-19-42/h1,3-4,7-17,20-22,29-30H,2,5-6,18-19,23H2,(H,38,44)(H,37,39,40).

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

2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 611.78 g/mol, XLogP of 8.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67005621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).