2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

C26H36N8O2 — CID 71275925

About 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71275925) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71275925
• Molecular Formula: C26H36N8O2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.30
• IUPAC Name: 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
• SMILES: CC(C)(O)C1CCN(c2ccc(Nc3nc(N4CCC(CN)CC4)nc4cn[nH]c(=O)c34)cc2)CC1
• InChI: InChI=1S/C26H36N8O2/c1-26(2,36)18-9-13-33(14-10-18)20-5-3-19(4-6-20)29-23-22-21(16-28-32-24(22)35)30-25(31-23)34-11-7-17(15-27)8-12-34/h3-6,16-18,36H,7-15,27H2,1-2H3,(H,32,35)(H,29,30,31)
• InChIKey: GANGGQLMBMQKLG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 136.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71275925) is 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

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

The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is CC(C)(O)C1CCN(c2ccc(Nc3nc(N4CCC(CN)CC4)nc4cn[nH]c(=O)c34)cc2)CC1.

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

The InChIKey is GANGGQLMBMQKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-26(2,36)18-9-13-33(14-10-18)20-5-3-19(4-6-20)29-23-22-21(16-28-32-24(22)35)30-25(31-23)34-11-7-17(15-27)8-12-34/h3-6,16-18,36H,7-15,27H2,1-2H3,(H,32,35)(H,29,30,31).

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

2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 492.63 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71275925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).