3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one

C21H29N7O — CID 126910659

About 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one

3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one (PubChem CID 126910659) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
• PubChem CID: 126910659
• Molecular Formula: C21H29N7O
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.24
• IUPAC Name: 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
• SMILES: Cc1cc(=O)n(CCN2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cn1
• InChI: InChI=1S/C21H29N7O/c1-15-13-19(29)27(14-22-15)12-11-26-9-7-16(8-10-26)20-24-23-18-6-5-17(21(2,3)4)25-28(18)20/h5-6,13-14,16H,7-12H2,1-4H3
• InChIKey: NKEBGFAXWBAAGX-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 81.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?

The IUPAC name of 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one (CID 126910659) is 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?

The canonical SMILES for 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCN2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cn1.

What is the InChIKey of 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?

The InChIKey is NKEBGFAXWBAAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-15-13-19(29)27(14-22-15)12-11-26-9-7-16(8-10-26)20-24-23-18-6-5-17(21(2,3)4)25-28(18)20/h5-6,13-14,16H,7-12H2,1-4H3.

What are the key properties of 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?

3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one has a molecular weight of 395.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 126910659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).