2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone

C30H32F3N7O2 — CID 149260998

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 149260998) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
• PubChem CID: 149260998
• Molecular Formula: C30H32F3N7O2
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.26
• IUPAC Name: 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone
• SMILES: CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cn[nH]c5)ncn4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H32F3N7O2/c1-3-39-8-10-40(11-9-39)18-23-7-5-21(12-25(23)30(31,32)33)13-26(41)22-6-4-20(2)27(14-22)42-29-15-28(34-19-35-29)38-24-16-36-37-17-24/h4-7,12,14-17,19H,3,8-11,13,18H2,1-2H3,(H,36,37)(H,34,35,38)
• InChIKey: XPFNZTOAVBGBHG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone (CID 149260998) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone.

What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Nc5cn[nH]c5)ncn4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

The InChIKey is XPFNZTOAVBGBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c1-3-39-8-10-40(11-9-39)18-23-7-5-21(12-25(23)30(31,32)33)13-26(41)22-6-4-20(2)27(14-22)42-29-15-28(34-19-35-29)38-24-16-36-37-17-24/h4-7,12,14-17,19H,3,8-11,13,18H2,1-2H3,(H,36,37)(H,34,35,38).

What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone?

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 579.63 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[6-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 149260998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).