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

C35H32F2N8OS — CID 67006299

IUPAC2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCC(C)N1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C35H32F2N8OS/c1-22(2)43-14-16-44(17-15-43)26-9-4-8-25(21-26)40-34-38-13-12-29(41-34)32-31(42-35-45(32)18-19-47-35)23-6-3-7-24(20-23)39-33(46)30-27(36)10-5-11-28(30)37/h3-13,18-22H,14-17H2,1-2H3,(H,39,46)(H,38,40,41)
InChIKeyXFOKPYUSENYOEH-UHFFFAOYSA-N
MW650.76 g/mol
LogP7.32
Rot. Bonds8

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

2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67006299) has the molecular formula C35H32F2N8OS and a molecular weight of 650.76 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67006299
Molecular FormulaC35H32F2N8OS
Molecular Weight650.76 g/mol
Exact Mass650.24
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCC(C)N1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C35H32F2N8OS/c1-22(2)43-14-16-44(17-15-43)26-9-4-8-25(21-26)40-34-38-13-12-29(41-34)32-31(42-35-45(32)18-19-47-35)23-6-3-7-24(20-23)39-33(46)30-27(36)10-5-11-28(30)37/h3-13,18-22H,14-17H2,1-2H3,(H,39,46)(H,38,40,41)
InChIKeyXFOKPYUSENYOEH-UHFFFAOYSA-N
XLogP7.32
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67006299) is 2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is CC(C)N1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is XFOKPYUSENYOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N8OS/c1-22(2)43-14-16-44(17-15-43)26-9-4-8-25(21-26)40-34-38-13-12-29(41-34)32-31(42-35-45(32)18-19-47-35)23-6-3-7-24(20-23)39-33(46)30-27(36)10-5-11-28(30)37/h3-13,18-22H,14-17H2,1-2H3,(H,39,46)(H,38,40,41).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 650.76 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67006299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).