N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C38H41F2N7O3S — CID 58236872

About N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 58236872) has the molecular formula C38H41F2N7O3S and a molecular weight of 713.86 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 58236872
• Molecular Formula: C38H41F2N7O3S
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.30
• IUPAC Name: N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CN(C)CCOc1cccc(Nc2nccc(-c3sc(CCCCN4CCOCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1
• InChI: InChI=1S/C38H41F2N7O3S/c1-46(2)18-23-50-29-11-6-10-28(25-29)43-38-41-16-15-32(44-38)36-35(45-33(51-36)14-3-4-17-47-19-21-49-22-20-47)26-8-5-9-27(24-26)42-37(48)34-30(39)12-7-13-31(34)40/h5-13,15-16,24-25H,3-4,14,17-23H2,1-2H3,(H,42,48)(H,41,43,44)
• InChIKey: NWOAQVRSCKETJH-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 58236872) is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1cccc(Nc2nccc(-c3sc(CCCCN4CCOCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1.

What is the InChIKey of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is NWOAQVRSCKETJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N7O3S/c1-46(2)18-23-50-29-11-6-10-28(25-29)43-38-41-16-15-32(44-38)36-35(45-33(51-36)14-3-4-17-47-19-21-49-22-20-47)26-8-5-9-27(24-26)42-37(48)34-30(39)12-7-13-31(34)40/h5-13,15-16,24-25H,3-4,14,17-23H2,1-2H3,(H,42,48)(H,41,43,44).

What are the key properties of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 713.86 g/mol, XLogP of 7.14, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-morpholin-4-ylbutyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 58236872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).