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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride

C73H74ClF10N13O3 — CID 161333793

About 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride

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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride (PubChem CID 161333793) has the molecular formula C73H74ClF10N13O3 and a molecular weight of 1406.92 g/mol. Its IUPAC name is 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride.

Molecular Properties

• Compound Name: 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride
• PubChem CID: 161333793
• Molecular Formula: C73H74ClF10N13O3
• Molecular Weight: 1406.92 g/mol
• Exact Mass: 1405.56
• IUPAC Name: 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride
• SMILES: C.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C(F)(F)F)CC1.Cl
• InChI: InChI=1S/C38H38F5N7O2.C34H31F5N6O.CH4.ClH/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;1-2-44-12-14-45(15-13-44)19-23-6-5-21(16-26(23)34(37,38)39)30(46)17-22-7-8-27(35)25(31(22)36)18-29-24(4-3-10-40-29)32-33-28(9-11-41-33)42-20-43-32;;/h5-6,8-12,18,22-23,33H,2-4,7,13-17,19-21H2,1H3;3-8,10-11,16,20H,2,9,12-15,17-19H2,1H3;1H4;1H
• InChIKey: BLOFCIVNXDGQHR-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 163.85 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.92
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride?

The IUPAC name of 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride (CID 161333793) is 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride.

What is the SMILES notation for 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride?

The canonical SMILES for 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride is C.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc2C(F)(F)F)CC1.Cl.

What is the InChIKey of 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride?

The InChIKey is BLOFCIVNXDGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F5N7O2.C34H31F5N6O.CH4.ClH/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;1-2-44-12-14-45(15-13-44)19-23-6-5-21(16-26(23)34(37,38)39)30(46)17-22-7-8-27(35)25(31(22)36)18-29-24(4-3-10-40-29)32-33-28(9-11-41-33)42-20-43-32;;/h5-6,8-12,18,22-23,33H,2-4,7,13-17,19-21H2,1H3;3-8,10-11,16,20H,2,9,12-15,17-19H2,1H3;1H4;1H.

What are the key properties of 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride?

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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride has a molecular weight of 1406.92 g/mol, XLogP of 14.34, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride is sourced from PubChem (CID 161333793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).