2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol

C28H22ClF4N5O2S — CID 23159040

About 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol

2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol (PubChem CID 23159040) has the molecular formula C28H22ClF4N5O2S and a molecular weight of 604.03 g/mol. Its IUPAC name is 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol
• PubChem CID: 23159040
• Molecular Formula: C28H22ClF4N5O2S
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.11
• IUPAC Name: 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol
• SMILES: OCCNCc1ccc(-c2nc3c(Nc4ccc(OC(c5cccc(F)c5)C(F)(F)F)c(Cl)c4)ncnc3s2)cc1
• InChI: InChI=1S/C28H22ClF4N5O2S/c29-21-13-20(8-9-22(21)40-24(28(31,32)33)18-2-1-3-19(30)12-18)37-25-23-27(36-15-35-25)41-26(38-23)17-6-4-16(5-7-17)14-34-10-11-39/h1-9,12-13,15,24,34,39H,10-11,14H2,(H,35,36,37)
• InChIKey: MCVNMUKAGKOLQN-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 92.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol (CID 23159040) is 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol is OCCNCc1ccc(-c2nc3c(Nc4ccc(OC(c5cccc(F)c5)C(F)(F)F)c(Cl)c4)ncnc3s2)cc1.

What is the InChIKey of 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol?

The InChIKey is MCVNMUKAGKOLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N5O2S/c29-21-13-20(8-9-22(21)40-24(28(31,32)33)18-2-1-3-19(30)12-18)37-25-23-27(36-15-35-25)41-26(38-23)17-6-4-16(5-7-17)14-34-10-11-39/h1-9,12-13,15,24,34,39H,10-11,14H2,(H,35,36,37).

What are the key properties of 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol?

2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol has a molecular weight of 604.03 g/mol, XLogP of 7.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 23159040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).