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

C35H33FN8O3S — CID 67005812

IUPAC1-(2-fluorophenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1)Nc1ccccc1F
InChIInChI=1S/C35H33FN8O3S/c36-28-10-1-2-11-29(28)41-34(45)39-25-7-3-6-24(22-25)31-32(44-17-21-48-35(44)42-31)30-12-13-37-33(40-30)38-26-8-4-9-27(23-26)47-18-5-14-43-15-19-46-20-16-43/h1-4,6-13,17,21-23H,5,14-16,18-20H2,(H,37,38,40)(H2,39,41,45)
InChIKeyGTVNWVRJEUDIMQ-UHFFFAOYSA-N
MW664.77 g/mol
LogP7.15
Rot. Bonds11

About 1-(2-fluorophenyl)-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-fluorophenyl)-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 67005812) has the molecular formula C35H33FN8O3S and a molecular weight of 664.77 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-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-fluorophenyl)-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 CID67005812
Molecular FormulaC35H33FN8O3S
Molecular Weight664.77 g/mol
Exact Mass664.24
IUPAC Name1-(2-fluorophenyl)-3-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1)Nc1ccccc1F
InChIInChI=1S/C35H33FN8O3S/c36-28-10-1-2-11-29(28)41-34(45)39-25-7-3-6-24(22-25)31-32(44-17-21-48-35(44)42-31)30-12-13-37-33(40-30)38-26-8-4-9-27(23-26)47-18-5-14-43-15-19-46-20-16-43/h1-4,6-13,17,21-23H,5,14-16,18-20H2,(H,37,38,40)(H2,39,41,45)
InChIKeyGTVNWVRJEUDIMQ-UHFFFAOYSA-N
XLogP7.15
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-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-fluorophenyl)-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 67005812) is 1-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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 O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-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 GTVNWVRJEUDIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN8O3S/c36-28-10-1-2-11-29(28)41-34(45)39-25-7-3-6-24(22-25)31-32(44-17-21-48-35(44)42-31)30-12-13-37-33(40-30)38-26-8-4-9-27(23-26)47-18-5-14-43-15-19-46-20-16-43/h1-4,6-13,17,21-23H,5,14-16,18-20H2,(H,37,38,40)(H2,39,41,45).
What are the key properties of 1-(2-fluorophenyl)-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-fluorophenyl)-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 664.77 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-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 67005812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).