2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

C25H33N7O3 — CID 71269180

About 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71269180) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71269180
• Molecular Formula: C25H33N7O3
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.26
• IUPAC Name: 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
• SMILES: O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(OCCN4CCC(O)CC4)cc3)c12
• InChI: InChI=1S/C25H33N7O3/c33-19-9-13-31(14-10-19)15-16-35-20-7-5-18(6-8-20)27-23-22-21(17-26-30-24(22)34)28-25(29-23)32-11-3-1-2-4-12-32/h5-8,17,19,33H,1-4,9-16H2,(H,30,34)(H,27,28,29)
• InChIKey: HYHWPPVSNVMQKG-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71269180) is 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(OCCN4CCC(O)CC4)cc3)c12.

What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?

The InChIKey is HYHWPPVSNVMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c33-19-9-13-31(14-10-19)15-16-35-20-7-5-18(6-8-20)27-23-22-21(17-26-30-24(22)34)28-25(29-23)32-11-3-1-2-4-12-32/h5-8,17,19,33H,1-4,9-16H2,(H,30,34)(H,27,28,29).

What are the key properties of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?

2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 479.59 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71269180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).