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

C27H22ClFN4O2S — CID 44580916

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

1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone (PubChem CID 44580916) has the molecular formula C27H22ClFN4O2S and a molecular weight of 521.02 g/mol. Its IUPAC name is 1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 44580916
• Molecular Formula: C27H22ClFN4O2S
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.11
• IUPAC Name: 1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
• InChI: InChI=1S/C27H22ClFN4O2S/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/h2,4-5,7,10,12-14,16,21H,3,6,11,15H2,1H3,(H,30,31,32)/t21-/m1/s1
• InChIKey: SJNOIJITAJHKOV-OAQYLSRUSA-N
• XLogP: 6.17
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	6.17
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-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone (CID 44580916) is 1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone.

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

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

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

The InChIKey is SJNOIJITAJHKOV-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S/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/h2,4-5,7,10,12-14,16,21H,3,6,11,15H2,1H3,(H,30,31,32)/t21-/m1/s1.

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

1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone has a molecular weight of 521.02 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 44580916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).