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

C34H28F2N8O2S — CID 67006546

IUPACN-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)N1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C34H28F2N8O2S/c1-21(45)42-13-15-43(16-14-42)25-8-3-7-24(20-25)39-33-37-12-11-28(40-33)31-30(41-34-44(31)17-18-47-34)22-5-2-6-23(19-22)38-32(46)29-26(35)9-4-10-27(29)36/h2-12,17-20H,13-16H2,1H3,(H,38,46)(H,37,39,40)
InChIKeyXSXQPUHPBQPGQS-UHFFFAOYSA-N
MW650.72 g/mol
LogP6.46
Rot. Bonds7

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

N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67006546) has the molecular formula C34H28F2N8O2S and a molecular weight of 650.72 g/mol. Its IUPAC name is N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
PubChem CID67006546
Molecular FormulaC34H28F2N8O2S
Molecular Weight650.72 g/mol
Exact Mass650.20
IUPAC NameN-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)N1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C34H28F2N8O2S/c1-21(45)42-13-15-43(16-14-42)25-8-3-7-24(20-25)39-33-37-12-11-28(40-33)31-30(41-34-44(31)17-18-47-34)22-5-2-6-23(19-22)38-32(46)29-26(35)9-4-10-27(29)36/h2-12,17-20H,13-16H2,1H3,(H,38,46)(H,37,39,40)
InChIKeyXSXQPUHPBQPGQS-UHFFFAOYSA-N
XLogP6.46
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide (CID 67006546) is N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide is CC(=O)N1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1.
What is the InChIKey of N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is XSXQPUHPBQPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N8O2S/c1-21(45)42-13-15-43(16-14-42)25-8-3-7-24(20-25)39-33-37-12-11-28(40-33)31-30(41-34-44(31)17-18-47-34)22-5-2-6-23(19-22)38-32(46)29-26(35)9-4-10-27(29)36/h2-12,17-20H,13-16H2,1H3,(H,38,46)(H,37,39,40).
What are the key properties of N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 650.72 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67006546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).