6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one

C36H34ClFN4O2S — CID 142258275

About 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one

6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one (PubChem CID 142258275) has the molecular formula C36H34ClFN4O2S and a molecular weight of 641.21 g/mol. Its IUPAC name is 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one.

Molecular Properties

• Compound Name: 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one
• PubChem CID: 142258275
• Molecular Formula: C36H34ClFN4O2S
• Molecular Weight: 641.21 g/mol
• Exact Mass: 640.21
• IUPAC Name: 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one
• SMILES: CC(CC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1)C(C)C(=O)c1ccc(CN(C)C)cc1
• InChI: InChI=1S/C36H34ClFN4O2S/c1-23(24(2)34(43)27-13-11-25(12-14-27)20-42(3)4)7-5-10-30-19-32-35(45-30)36(40-22-39-32)41-29-15-16-33(31(37)18-29)44-21-26-8-6-9-28(38)17-26/h6,8-9,11-19,22-24H,7,20-21H2,1-4H3,(H,39,40,41)
• InChIKey: WOHGKAPPALQZDE-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.21
LogP ≤ 5	8.76
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 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one?

The IUPAC name of 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one (CID 142258275) is 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one.

What is the SMILES notation for 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one?

The canonical SMILES for 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one is CC(CC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1)C(C)C(=O)c1ccc(CN(C)C)cc1.

What is the InChIKey of 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one?

The InChIKey is WOHGKAPPALQZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClFN4O2S/c1-23(24(2)34(43)27-13-11-25(12-14-27)20-42(3)4)7-5-10-30-19-32-35(45-30)36(40-22-39-32)41-29-15-16-33(31(37)18-29)44-21-26-8-6-9-28(38)17-26/h6,8-9,11-19,22-24H,7,20-21H2,1-4H3,(H,39,40,41).

What are the key properties of 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one?

6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one has a molecular weight of 641.21 g/mol, XLogP of 8.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]-1-[4-[(dimethylamino)methyl]phenyl]-2,3-dimethylhex-5-yn-1-one is sourced from PubChem (CID 142258275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).