4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H32F3N7O3 — CID 167085135

About 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167085135) has the molecular formula C24H32F3N7O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 167085135
• Molecular Formula: C24H32F3N7O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.25
• IUPAC Name: 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(COCCC(=O)N1C(C)CN(c2ncc(C3CC3)cn2)CC1C)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H32F3N7O3/c1-14(31-19-10-30-32-22(36)21(19)24(25,26)27)13-37-7-6-20(35)34-15(2)11-33(12-16(34)3)23-28-8-18(9-29-23)17-4-5-17/h8-10,14-17H,4-7,11-13H2,1-3H3,(H2,31,32,36)
• InChIKey: SBGDUZGSQWTPTL-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 116.34 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	523.56
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167085135) is 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCCC(=O)N1C(C)CN(c2ncc(C3CC3)cn2)CC1C)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is SBGDUZGSQWTPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O3/c1-14(31-19-10-30-32-22(36)21(19)24(25,26)27)13-37-7-6-20(35)34-15(2)11-33(12-16(34)3)23-28-8-18(9-29-23)17-4-5-17/h8-10,14-17H,4-7,11-13H2,1-3H3,(H2,31,32,36).

What are the key properties of 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 523.56 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167085135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).