1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform

C28H23ClF4N4O2S — CID 142989274

About 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform

1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform (PubChem CID 142989274) has the molecular formula C28H23ClF4N4O2S and a molecular weight of 591.03 g/mol. Its IUPAC name is 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform
• PubChem CID: 142989274
• Molecular Formula: C28H23ClF4N4O2S
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.12
• IUPAC Name: 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform
• SMILES: CC(=O)N1CCCC1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.FC(F)F
• InChI: InChI=1S/C27H22ClFN4O2S.CHF3/c1-17(34)33-11-3-6-21(33)8-9-22-14-24-26(36-22)27(31-16-30-24)32-20-7-10-25(23(28)13-20)35-15-18-4-2-5-19(29)12-18;2-1(3)4/h2,4-5,7,10,12-14,16,21H,3,6,11,15H2,1H3,(H,30,31,32);1H
• InChIKey: LOQCRPYEROWSDI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform?

The IUPAC name of 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform (CID 142989274) is 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform.

What is the SMILES notation for 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform?

The canonical SMILES for 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform is CC(=O)N1CCCC1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.FC(F)F.

What is the InChIKey of 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform?

The InChIKey is LOQCRPYEROWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S.CHF3/c1-17(34)33-11-3-6-21(33)8-9-22-14-24-26(36-22)27(31-16-30-24)32-20-7-10-25(23(28)13-20)35-15-18-4-2-5-19(29)12-18;2-1(3)4/h2,4-5,7,10,12-14,16,21H,3,6,11,15H2,1H3,(H,30,31,32);1H.

What are the key properties of 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform?

1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform has a molecular weight of 591.03 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform is sourced from PubChem (CID 142989274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).