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

C32H37F2N7O2 — CID 147993545

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

2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 147993545) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]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-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone
• PubChem CID: 147993545
• Molecular Formula: C32H37F2N7O2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.30
• IUPAC Name: 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone
• SMILES: CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5ccn(C)n5)ncn4)c3)cc2C(C)(F)F)CC1
• InChI: InChI=1S/C32H37F2N7O2/c1-5-40-12-14-41(15-13-40)20-25-9-7-23(16-26(25)32(3,33)34)17-27(42)24-8-6-22(2)28(18-24)43-31-19-30(35-21-36-31)37-29-10-11-39(4)38-29/h6-11,16,18-19,21H,5,12-15,17,20H2,1-4H3,(H,35,36,37,38)
• InChIKey: IVNZSJQHBMVOKH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[6-[(1-methylpyrazol-3-yl)amino]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-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone (CID 147993545) is 2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]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-[6-[(1-methylpyrazol-3-yl)amino]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-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5ccn(C)n5)ncn4)c3)cc2C(C)(F)F)CC1.

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

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

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

2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 589.69 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 147993545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).