2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone

C125H142F8N24O11 — CID 161557038

About 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone

2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 161557038) has the molecular formula C125H142F8N24O11 and a molecular weight of 2308.60 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
• PubChem CID: 161557038
• Molecular Formula: C125H142F8N24O11
• Molecular Weight: 2308.60 g/mol
• Exact Mass: 2308.12
• IUPAC Name: 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
• SMILES: CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC(=NC=C4)NC5=CN(N=C5)C)C(C)(F)F.CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC(=NC=C4)NC5=CON=C5)C(C)(F)F.CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC(=C4)NC5COC5)C(C)(F)F.CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC(=C4)NC5=CON=C5)C(C)(F)F
• InChI: InChI=1S/C32H37F2N7O2.2C31H34F2N6O3.C31H37F2N5O3/c1-5-40-12-14-41(15-13-40)20-25-9-7-23(16-27(25)32(3,33)34)17-28(42)24-8-6-22(2)29(18-24)43-30-10-11-35-31(38-30)37-26-19-36-39(4)21-26;1-4-38-9-11-39(12-10-38)18-24-8-6-22(13-26(24)31(3,32)33)14-27(40)23-7-5-21(2)28(15-23)42-30-16-29(34-20-35-30)37-25-17-36-41-19-25;1-4-38-11-13-39(14-12-38)19-24-8-6-22(15-26(24)31(3,32)33)16-27(40)23-7-5-21(2)28(17-23)42-29-9-10-34-30(37-29)36-25-18-35-41-20-25;1-4-37-9-11-38(12-10-37)17-24-8-6-22(13-26(24)31(3,32)33)14-27(39)23-7-5-21(2)28(15-23)41-30-16-29(34-20-35-30)36-25-18-40-19-25/h6-11,16,18-19,21H,5,12-15,17,20H2,1-4H3,(H,35,37,38);5-8,13,15-17,19-20H,4,9-12,14,18H2,1-3H3,(H,34,35,37);5-10,15,17-18,20H,4,11-14,16,19H2,1-3H3,(H,34,36,37);5-8,13,15-16,20,25H,4,9-12,14,17-19H2,1-3H3,(H,34,35,36)
• InChIKey: WNWKELNMFWFXDY-UHFFFAOYSA-N
• XLogP: —
• TPSA: 361.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 168
• Complexity: 3460

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2308.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

The IUPAC name of 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (CID 161557038) is 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone.

What is the SMILES notation for 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

The canonical SMILES for 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC(=NC=C4)NC5=CN(N=C5)C)C(C)(F)F.CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC(=NC=C4)NC5=CON=C5)C(C)(F)F.CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC(=C4)NC5COC5)C(C)(F)F.CCN1CCN(CC1)CC2=C(C=C(C=C2)CC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC(=C4)NC5=CON=C5)C(C)(F)F.

What is the InChIKey of 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

The InChIKey is WNWKELNMFWFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O2.2C31H34F2N6O3.C31H37F2N5O3/c1-5-40-12-14-41(15-13-40)20-25-9-7-23(16-27(25)32(3,33)34)17-28(42)24-8-6-22(2)29(18-24)43-30-10-11-35-31(38-30)37-26-19-36-39(4)21-26;1-4-38-9-11-39(12-10-38)18-24-8-6-22(13-26(24)31(3,32)33)14-27(40)23-7-5-21(2)28(15-23)42-30-16-29(34-20-35-30)37-25-17-36-41-19-25;1-4-38-11-13-39(14-12-38)19-24-8-6-22(15-26(24)31(3,32)33)16-27(40)23-7-5-21(2)28(17-23)42-29-9-10-34-30(37-29)36-25-18-35-41-20-25;1-4-37-9-11-38(12-10-37)17-24-8-6-22(13-26(24)31(3,32)33)14-27(39)23-7-5-21(2)28(15-23)41-30-16-29(34-20-35-30)36-25-18-40-19-25/h6-11,16,18-19,21H,5,12-15,17,20H2,1-4H3,(H,35,37,38);5-8,13,15-17,19-20H,4,9-12,14,18H2,1-3H3,(H,34,35,37);5-10,15,17-18,20H,4,11-14,16,19H2,1-3H3,(H,34,36,37);5-8,13,15-16,20,25H,4,9-12,14,17-19H2,1-3H3,(H,34,35,36).

What are the key properties of 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 2308.60 g/mol, XLogP of not available, 44 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1-Difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(oxetan-3-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 161557038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).