2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione

C31H20ClFN4O3S — CID 59982270

About 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione

2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione (PubChem CID 59982270) has the molecular formula C31H20ClFN4O3S and a molecular weight of 583.04 g/mol. Its IUPAC name is 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione
• PubChem CID: 59982270
• Molecular Formula: C31H20ClFN4O3S
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.09
• IUPAC Name: 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione
• SMILES: CC(C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C31H20ClFN4O3S/c1-18(37-30(38)23-7-2-3-8-24(23)31(37)39)9-11-22-15-26-28(41-22)29(35-17-34-26)36-21-10-12-27(25(32)14-21)40-16-19-5-4-6-20(33)13-19/h2-8,10,12-15,17-18H,16H2,1H3,(H,34,35,36)
• InChIKey: VUFXCQILYNPLFZ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione (CID 59982270) is 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione is CC(C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione?

The InChIKey is VUFXCQILYNPLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClFN4O3S/c1-18(37-30(38)23-7-2-3-8-24(23)31(37)39)9-11-22-15-26-28(41-22)29(35-17-34-26)36-21-10-12-27(25(32)14-21)40-16-19-5-4-6-20(33)13-19/h2-8,10,12-15,17-18H,16H2,1H3,(H,34,35,36).

What are the key properties of 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione?

2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione has a molecular weight of 583.04 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]but-3-yn-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 59982270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).