2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate

C28H23ClF2N4O3S — CID 91448388

About 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate

2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate (PubChem CID 91448388) has the molecular formula C28H23ClF2N4O3S and a molecular weight of 569.03 g/mol. Its IUPAC name is 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate
• PubChem CID: 91448388
• Molecular Formula: C28H23ClF2N4O3S
• Molecular Weight: 569.03 g/mol
• Exact Mass: 568.11
• IUPAC Name: 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate
• SMILES: O=C(OCCF)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
• InChI: InChI=1S/C28H23ClF2N4O3S/c29-23-14-20(6-9-25(23)38-16-18-3-1-4-19(31)13-18)34-27-26-24(32-17-33-27)15-22(39-26)8-7-21-5-2-11-35(21)28(36)37-12-10-30/h1,3-4,6,9,13-15,17,21H,2,5,10-12,16H2,(H,32,33,34)/t21-/m1/s1
• InChIKey: LVZICYPBPPVPOH-OAQYLSRUSA-N
• XLogP: 6.73
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.03
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate?

The IUPAC name of 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate (CID 91448388) is 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate is O=C(OCCF)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.

What is the InChIKey of 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate?

The InChIKey is LVZICYPBPPVPOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H23ClF2N4O3S/c29-23-14-20(6-9-25(23)38-16-18-3-1-4-19(31)13-18)34-27-26-24(32-17-33-27)15-22(39-26)8-7-21-5-2-11-35(21)28(36)37-12-10-30/h1,3-4,6,9,13-15,17,21H,2,5,10-12,16H2,(H,32,33,34)/t21-/m1/s1.

What are the key properties of 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate?

2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate has a molecular weight of 569.03 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91448388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).