[3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate

C33H26F5N7O4S — CID 140564800

About [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate

[3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate (PubChem CID 140564800) has the molecular formula C33H26F5N7O4S and a molecular weight of 711.67 g/mol. Its IUPAC name is [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate
• PubChem CID: 140564800
• Molecular Formula: C33H26F5N7O4S
• Molecular Weight: 711.67 g/mol
• Exact Mass: 711.17
• IUPAC Name: [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate
• SMILES: CCc1nc(-c2cccc(NC(=O)c3c(F)ccc(OC(=O)C(F)(F)F)c3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
• InChI: InChI=1S/C33H26F5N7O4S/c1-2-25-44-28(29(50-25)22-10-11-39-32(43-22)42-20-6-9-24(40-17-20)45-12-14-48-15-13-45)18-4-3-5-19(16-18)41-30(46)26-21(34)7-8-23(27(26)35)49-31(47)33(36,37)38/h3-11,16-17H,2,12-15H2,1H3,(H,41,46)(H,39,42,43)
• InChIKey: QTZHYLXTSJPTGB-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate (CID 140564800) is [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate is CCc1nc(-c2cccc(NC(=O)c3c(F)ccc(OC(=O)C(F)(F)F)c3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1.

What is the InChIKey of [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate?

The InChIKey is QTZHYLXTSJPTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F5N7O4S/c1-2-25-44-28(29(50-25)22-10-11-39-32(43-22)42-20-6-9-24(40-17-20)45-12-14-48-15-13-45)18-4-3-5-19(16-18)41-30(46)26-21(34)7-8-23(27(26)35)49-31(47)33(36,37)38/h3-11,16-17H,2,12-15H2,1H3,(H,41,46)(H,39,42,43).

What are the key properties of [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate?

[3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate has a molecular weight of 711.67 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]-2,4-difluorophenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140564800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).