2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane

C107H117F16N17O8 — CID 159854101

About 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane

2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane (PubChem CID 159854101) has the molecular formula C107H117F16N17O8 and a molecular weight of 2073.19 g/mol. Its IUPAC name is 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane.

Molecular Properties

• Compound Name: 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane
• PubChem CID: 159854101
• Molecular Formula: C107H117F16N17O8
• Molecular Weight: 2073.19 g/mol
• Exact Mass: 2071.90
• IUPAC Name: 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane
• SMILES: C1CCOC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(CC(=O)OC(C)(C)C)c3F)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(N)c3F)cc2C(F)(F)F)CC1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C38H38F5N7O2.C28H33F5N2O3.C22H24F5N3O.C15H14FN5O.C4H8O/c1-2-48-13-15-49(16-14-48)21-26-9-8-24(18-29(26)38(41,42)43)32(51)19-25-10-11-30(39)28(34(25)40)20-31-27(6-5-12-44-31)35-36-37(46-22-45-35)50(23-47-36)33-7-3-4-17-52-33;1-5-34-10-12-35(13-11-34)17-20-7-6-18(14-22(20)28(31,32)33)24(36)15-19-8-9-23(29)21(26(19)30)16-25(37)38-27(2,3)4;1-2-29-7-9-30(10-8-29)13-16-4-3-14(11-17(16)22(25,26)27)19(31)12-15-5-6-18(23)21(28)20(15)24;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11;1-2-4-5-3-1/h5-6,8-12,18,22-23,33H,2-4,7,13-17,19-21H2,1H3;6-9,14H,5,10-13,15-17H2,1-4H3;3-6,11H,2,7-10,12-13,28H2,1H3;3-4,6,8-9,11H,1-2,5,7H2;1-4H2
• InChIKey: NQHPTBIJSOOEEG-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 263.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.19
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane?

The IUPAC name of 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane (CID 159854101) is 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane.

What is the SMILES notation for 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane?

The canonical SMILES for 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane is C1CCOC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(CC(=O)OC(C)(C)C)c3F)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(N)c3F)cc2C(F)(F)F)CC1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.

What is the InChIKey of 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane?

The InChIKey is NQHPTBIJSOOEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F5N7O2.C28H33F5N2O3.C22H24F5N3O.C15H14FN5O.C4H8O/c1-2-48-13-15-49(16-14-48)21-26-9-8-24(18-29(26)38(41,42)43)32(51)19-25-10-11-30(39)28(34(25)40)20-31-27(6-5-12-44-31)35-36-37(46-22-45-35)50(23-47-36)33-7-3-4-17-52-33;1-5-34-10-12-35(13-11-34)17-20-7-6-18(14-22(20)28(31,32)33)24(36)15-19-8-9-23(29)21(26(19)30)16-25(37)38-27(2,3)4;1-2-29-7-9-30(10-8-29)13-16-4-3-14(11-17(16)22(25,26)27)19(31)12-15-5-6-18(23)21(28)20(15)24;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11;1-2-4-5-3-1/h5-6,8-12,18,22-23,33H,2-4,7,13-17,19-21H2,1H3;6-9,14H,5,10-13,15-17H2,1-4H3;3-6,11H,2,7-10,12-13,28H2,1H3;3-4,6,8-9,11H,1-2,5,7H2;1-4H2.

What are the key properties of 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane?

2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane has a molecular weight of 2073.19 g/mol, XLogP of 20.12, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane is sourced from PubChem (CID 159854101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).