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

C35H31F2N7O3S — CID 67005355

IUPAC2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C35H31F2N7O3S/c36-27-9-3-10-28(37)30(27)33(45)39-24-6-1-5-23(21-24)31-32(44-16-20-48-35(44)42-31)29-11-12-38-34(41-29)40-25-7-2-8-26(22-25)47-17-4-13-43-14-18-46-19-15-43/h1-3,5-12,16,20-22H,4,13-15,17-19H2,(H,39,45)(H,38,40,41)
InChIKeySPXYPKTURVQIKJ-UHFFFAOYSA-N
MW667.74 g/mol
LogP6.89
Rot. Bonds11

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

2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005355) has the molecular formula C35H31F2N7O3S and a molecular weight of 667.74 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67005355
Molecular FormulaC35H31F2N7O3S
Molecular Weight667.74 g/mol
Exact Mass667.22
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C35H31F2N7O3S/c36-27-9-3-10-28(37)30(27)33(45)39-24-6-1-5-23(21-24)31-32(44-16-20-48-35(44)42-31)29-11-12-38-34(41-29)40-25-7-2-8-26(22-25)47-17-4-13-43-14-18-46-19-15-43/h1-3,5-12,16,20-22H,4,13-15,17-19H2,(H,39,45)(H,38,40,41)
InChIKeySPXYPKTURVQIKJ-UHFFFAOYSA-N
XLogP6.89
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide 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 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005355) is 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is SPXYPKTURVQIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O3S/c36-27-9-3-10-28(37)30(27)33(45)39-24-6-1-5-23(21-24)31-32(44-16-20-48-35(44)42-31)29-11-12-38-34(41-29)40-25-7-2-8-26(22-25)47-17-4-13-43-14-18-46-19-15-43/h1-3,5-12,16,20-22H,4,13-15,17-19H2,(H,39,45)(H,38,40,41).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 667.74 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).