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

C37H39ClF2N8O3S — CID 86652770

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

N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 86652770) has the molecular formula C37H39ClF2N8O3S and a molecular weight of 749.29 g/mol. Its IUPAC name is N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 86652770
• Molecular Formula: C37H39ClF2N8O3S
• Molecular Weight: 749.29 g/mol
• Exact Mass: 748.25
• IUPAC Name: N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CN(C)CCOc1ccc(Nc2nccc(-c3sc(NCCCN4CCOCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl
• InChI: InChI=1S/C37H39ClF2N8O3S/c1-47(2)16-21-51-31-11-10-26(23-27(31)38)44-36-41-14-12-30(45-36)34-33(46-37(52-34)42-13-5-15-48-17-19-50-20-18-48)24-6-3-7-25(22-24)43-35(49)32-28(39)8-4-9-29(32)40/h3-4,6-12,14,22-23H,5,13,15-21H2,1-2H3,(H,42,46)(H,43,49)(H,41,44,45)
• InChIKey: JRVQEQDNYWAIGA-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.29
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 86652770) is N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

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

The canonical SMILES for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1ccc(Nc2nccc(-c3sc(NCCCN4CCOCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl.

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

The InChIKey is JRVQEQDNYWAIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClF2N8O3S/c1-47(2)16-21-51-31-11-10-26(23-27(31)38)44-36-41-14-12-30(45-36)34-33(46-37(52-34)42-13-5-15-48-17-19-50-20-18-48)24-6-3-7-25(22-24)43-35(49)32-28(39)8-4-9-29(32)40/h3-4,6-12,14,22-23H,5,13,15-21H2,1-2H3,(H,42,46)(H,43,49)(H,41,44,45).

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

N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 749.29 g/mol, XLogP of 7.27, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 86652770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).