2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C37H37FN8O2S — CID 67006565

IUPAC2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCOCCCN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C37H37FN8O2S/c1-48-21-6-15-44-16-18-45(19-17-44)25-26-7-4-9-28(23-26)41-36-39-14-13-32(42-36)34-33(43-37-46(34)20-22-49-37)27-8-5-10-29(24-27)40-35(47)30-11-2-3-12-31(30)38/h2-5,7-14,20,22-24H,6,15-19,21,25H2,1H3,(H,40,47)(H,39,41,42)
InChIKeyLZANGSIDCGPVNC-UHFFFAOYSA-N
MW676.82 g/mol
LogP6.81
Rot. Bonds12

About 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67006565) has the molecular formula C37H37FN8O2S and a molecular weight of 676.82 g/mol. Its IUPAC name is 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67006565
Molecular FormulaC37H37FN8O2S
Molecular Weight676.82 g/mol
Exact Mass676.27
IUPAC Name2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCOCCCN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5sccn45)n3)c2)CC1
InChIInChI=1S/C37H37FN8O2S/c1-48-21-6-15-44-16-18-45(19-17-44)25-26-7-4-9-28(23-26)41-36-39-14-13-32(42-36)34-33(43-37-46(34)20-22-49-37)27-8-5-10-29(24-27)40-35(47)30-11-2-3-12-31(30)38/h2-5,7-14,20,22-24H,6,15-19,21,25H2,1H3,(H,40,47)(H,39,41,42)
InChIKeyLZANGSIDCGPVNC-UHFFFAOYSA-N
XLogP6.81
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]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-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67006565) is 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is COCCCN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5sccn45)n3)c2)CC1.
What is the InChIKey of 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is LZANGSIDCGPVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN8O2S/c1-48-21-6-15-44-16-18-45(19-17-44)25-26-7-4-9-28(23-26)41-36-39-14-13-32(42-36)34-33(43-37-46(34)20-22-49-37)27-8-5-10-29(24-27)40-35(47)30-11-2-3-12-31(30)38/h2-5,7-14,20,22-24H,6,15-19,21,25H2,1H3,(H,40,47)(H,39,41,42).
What are the key properties of 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 676.82 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67006565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).