4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one

C26H28F3N7O2 — CID 169219759

About 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one

4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one (PubChem CID 169219759) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one
• PubChem CID: 169219759
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one
• SMILES: CC#Cc1ccc2c(=O)[nH]nc(C(C)N(C)CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2c1
• InChI: InChI=1S/C26H28F3N7O2/c1-4-5-18-6-7-20-21(14-18)23(32-33-24(20)38)17(2)34(3)9-8-22(37)35-10-12-36(13-11-35)25-30-15-19(16-31-25)26(27,28)29/h6-7,14-17H,8-13H2,1-3H3,(H,33,38)
• InChIKey: JFGHUGYAMMZBLF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?

The IUPAC name of 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one (CID 169219759) is 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one.

What is the SMILES notation for 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?

The canonical SMILES for 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one is CC#Cc1ccc2c(=O)[nH]nc(C(C)N(C)CCC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2c1.

What is the InChIKey of 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?

The InChIKey is JFGHUGYAMMZBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-4-5-18-6-7-20-21(14-18)23(32-33-24(20)38)17(2)34(3)9-8-22(37)35-10-12-36(13-11-35)25-30-15-19(16-31-25)26(27,28)29/h6-7,14-17H,8-13H2,1-3H3,(H,33,38).

What are the key properties of 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one?

4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one has a molecular weight of 527.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one is sourced from PubChem (CID 169219759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).