1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea

C36H36N8O3S — CID 67005969

IUPAC1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1
InChIInChI=1S/C36H36N8O3S/c1-25-7-2-3-12-30(25)41-35(45)39-27-9-4-8-26(23-27)32-33(44-18-22-48-36(44)42-32)31-13-14-37-34(40-31)38-28-10-5-11-29(24-28)47-19-6-15-43-16-20-46-21-17-43/h2-5,7-14,18,22-24H,6,15-17,19-21H2,1H3,(H,37,38,40)(H2,39,41,45)
InChIKeyVIZRPWJJDVBFFC-UHFFFAOYSA-N
MW660.80 g/mol
LogP7.32
Rot. Bonds11

About 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea

1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea (PubChem CID 67005969) has the molecular formula C36H36N8O3S and a molecular weight of 660.80 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
PubChem CID67005969
Molecular FormulaC36H36N8O3S
Molecular Weight660.80 g/mol
Exact Mass660.26
IUPAC Name1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1
InChIInChI=1S/C36H36N8O3S/c1-25-7-2-3-12-30(25)41-35(45)39-27-9-4-8-26(23-27)32-33(44-18-22-48-36(44)42-32)31-13-14-37-34(40-31)38-28-10-5-11-29(24-28)47-19-6-15-43-16-20-46-21-17-43/h2-5,7-14,18,22-24H,6,15-17,19-21H2,1H3,(H,37,38,40)(H2,39,41,45)
InChIKeyVIZRPWJJDVBFFC-UHFFFAOYSA-N
XLogP7.32
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea (CID 67005969) is 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea is Cc1ccccc1NC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1.
What is the InChIKey of 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
The InChIKey is VIZRPWJJDVBFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O3S/c1-25-7-2-3-12-30(25)41-35(45)39-27-9-4-8-26(23-27)32-33(44-18-22-48-36(44)42-32)31-13-14-37-34(40-31)38-28-10-5-11-29(24-28)47-19-6-15-43-16-20-46-21-17-43/h2-5,7-14,18,22-24H,6,15-17,19-21H2,1H3,(H,37,38,40)(H2,39,41,45).
What are the key properties of 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea has a molecular weight of 660.80 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea is sourced from PubChem (CID 67005969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).