1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

C25H30F3N7O2 — CID 118139347

About 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (PubChem CID 118139347) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
• PubChem CID: 118139347
• Molecular Formula: C25H30F3N7O2
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.24
• IUPAC Name: 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
• SMILES: CC(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C(=O)C1
• InChI: InChI=1S/C25H30F3N7O2/c1-17(2)13-33-7-8-34(23(37)16-33)14-19-4-3-18(11-21(19)25(26,27)28)22-5-6-29-24(32-22)31-20-12-30-35(15-20)9-10-36/h3-6,11-12,15,17,36H,7-10,13-14,16H2,1-2H3,(H,29,31,32)
• InChIKey: JQKSZVSTSRQELU-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?

The IUPAC name of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (CID 118139347) is 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.

What is the SMILES notation for 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?

The canonical SMILES for 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is CC(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C(=O)C1.

What is the InChIKey of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?

The InChIKey is JQKSZVSTSRQELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-17(2)13-33-7-8-34(23(37)16-33)14-19-4-3-18(11-21(19)25(26,27)28)22-5-6-29-24(32-22)31-20-12-30-35(15-20)9-10-36/h3-6,11-12,15,17,36H,7-10,13-14,16H2,1-2H3,(H,29,31,32).

What are the key properties of 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?

1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one has a molecular weight of 517.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 118139347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).