[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

C41H43FN6O3 — CID 123405949

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (PubChem CID 123405949) has the molecular formula C41H43FN6O3 and a molecular weight of 686.83 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
• PubChem CID: 123405949
• Molecular Formula: C41H43FN6O3
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.34
• IUPAC Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
• SMILES: CCc1cc(C2CCNCC2)ccc1Nc1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cn2ccnc12
• InChI: InChI=1S/C41H43FN6O3/c1-6-26-18-28(27-12-14-43-15-13-27)10-11-35(26)46-36-20-30(23-47-17-16-44-39(36)47)32-8-7-9-37(33(32)24-51-25(2)49)48-40(50)38-29(22-45-48)19-31(21-34(38)42)41(3,4)5/h7-11,16-23,27,43,46H,6,12-15,24H2,1-5H3
• InChIKey: ZAZQOEXINRPCNN-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?

The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (CID 123405949) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.

What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?

The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is CCc1cc(C2CCNCC2)ccc1Nc1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cn2ccnc12.

What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?

The InChIKey is ZAZQOEXINRPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43FN6O3/c1-6-26-18-28(27-12-14-43-15-13-27)10-11-35(26)46-36-20-30(23-47-17-16-44-39(36)47)32-8-7-9-37(33(32)24-51-25(2)49)48-40(50)38-29(22-45-48)19-31(21-34(38)42)41(3,4)5/h7-11,16-23,27,43,46H,6,12-15,24H2,1-5H3.

What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate has a molecular weight of 686.83 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-(2-ethyl-4-piperidin-4-ylanilino)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 123405949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).