trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide

C38H38N8OS — CID 67005608

About trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide (PubChem CID 67005608) has the molecular formula C38H38N8OS and a molecular weight of 654.84 g/mol. Its IUPAC name is trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 67005608
• Molecular Formula: C38H38N8OS
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.29
• IUPAC Name: trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide
• SMILES: CC(C)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)[C@@H]6C[C@H]6c6ccccc6)c5)nc5sccn45)n3)cc2)CC1
• InChI: InChI=1S/C38H38N8OS/c1-25(2)44-17-19-45(20-18-44)30-13-11-28(12-14-30)41-37-39-16-15-33(42-37)35-34(43-38-46(35)21-22-48-38)27-9-6-10-29(23-27)40-36(47)32-24-31(32)26-7-4-3-5-8-26/h3-16,21-23,25,31-32H,17-20,24H2,1-2H3,(H,40,47)(H,39,41,42)/t31-,32+/m0/s1
• InChIKey: ZIHYXDMHDTZOJK-AJQTZOPKSA-N
• XLogP: 7.54
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	7.54
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 trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide (CID 67005608) is trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide is CC(C)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)[C@@H]6C[C@H]6c6ccccc6)c5)nc5sccn45)n3)cc2)CC1.

What is the InChIKey of trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is ZIHYXDMHDTZOJK-AJQTZOPKSA-N. The full InChI is InChI=1S/C38H38N8OS/c1-25(2)44-17-19-45(20-18-44)30-13-11-28(12-14-30)41-37-39-16-15-33(42-37)35-34(43-38-46(35)21-22-48-38)27-9-6-10-29(23-27)40-36(47)32-24-31(32)26-7-4-3-5-8-26/h3-16,21-23,25,31-32H,17-20,24H2,1-2H3,(H,40,47)(H,39,41,42)/t31-,32+/m0/s1.

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

trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 654.84 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67005608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).