[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C26H30F4N8O2 — CID 23653628

About [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 23653628) has the molecular formula C26H30F4N8O2 and a molecular weight of 562.57 g/mol. Its IUPAC name is [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
• PubChem CID: 23653628
• Molecular Formula: C26H30F4N8O2
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.24
• IUPAC Name: [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
• SMILES: CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1
• InChI: InChI=1S/C26H30F4N8O2/c1-2-40-12-11-37-7-9-38(10-8-37)23(39)21-17-35-25(36-22(21)26(28,29)30)32-14-19-5-3-18(4-6-19)13-31-24-33-15-20(27)16-34-24/h3-6,15-17H,2,7-14H2,1H3,(H,31,33,34)(H,32,35,36)
• InChIKey: HKDAUWBQNJQYOP-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?

The IUPAC name of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 23653628) is [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

What is the SMILES notation for [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?

The canonical SMILES for [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1.

What is the InChIKey of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?

The InChIKey is HKDAUWBQNJQYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N8O2/c1-2-40-12-11-37-7-9-38(10-8-37)23(39)21-17-35-25(36-22(21)26(28,29)30)32-14-19-5-3-18(4-6-19)13-31-24-33-15-20(27)16-34-24/h3-6,15-17H,2,7-14H2,1H3,(H,31,33,34)(H,32,35,36).

What are the key properties of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?

[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 562.57 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 23653628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).