1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea

C34H31N9O2S — CID 67005795

About 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea

1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea (PubChem CID 67005795) has the molecular formula C34H31N9O2S and a molecular weight of 629.75 g/mol. Its IUPAC name is 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
• PubChem CID: 67005795
• Molecular Formula: C34H31N9O2S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.23
• IUPAC Name: 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6ccccc6)c5)nc5sccn45)n3)cc2)CC1
• InChI: InChI=1S/C34H31N9O2S/c1-23(44)41-16-18-42(19-17-41)28-12-10-26(11-13-28)36-32-35-15-14-29(39-32)31-30(40-34-43(31)20-21-46-34)24-6-5-9-27(22-24)38-33(45)37-25-7-3-2-4-8-25/h2-15,20-22H,16-19H2,1H3,(H,35,36,39)(H2,37,38,45)
• InChIKey: LSBVSIATZXXSJX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 119.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
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 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

The IUPAC name of 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea (CID 67005795) is 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6ccccc6)c5)nc5sccn45)n3)cc2)CC1.

What is the InChIKey of 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

The InChIKey is LSBVSIATZXXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N9O2S/c1-23(44)41-16-18-42(19-17-41)28-12-10-26(11-13-28)36-32-35-15-14-29(39-32)31-30(40-34-43(31)20-21-46-34)24-6-5-9-27(22-24)38-33(45)37-25-7-3-2-4-8-25/h2-15,20-22H,16-19H2,1H3,(H,35,36,39)(H2,37,38,45).

What are the key properties of 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea has a molecular weight of 629.75 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 67005795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).