[4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol

C28H31FN6O3 — CID 167090414

About [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol

[4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol (PubChem CID 167090414) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol.

Molecular Properties

• Compound Name: [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol
• PubChem CID: 167090414
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol
• SMILES: COC(O)N1CCC(COc2cc(-c3ccc(F)cc3)cc3c(NCc4ccc(C)nn4)ncnc23)CC1
• InChI: InChI=1S/C28H31FN6O3/c1-18-3-8-23(34-33-18)15-30-27-24-13-21(20-4-6-22(29)7-5-20)14-25(26(24)31-17-32-27)38-16-19-9-11-35(12-10-19)28(36)37-2/h3-8,13-14,17,19,28,36H,9-12,15-16H2,1-2H3,(H,30,31,32)
• InChIKey: NBTPMASMVYIISU-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 105.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol?

The IUPAC name of [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol (CID 167090414) is [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol.

What is the SMILES notation for [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol?

The canonical SMILES for [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol is COC(O)N1CCC(COc2cc(-c3ccc(F)cc3)cc3c(NCc4ccc(C)nn4)ncnc23)CC1.

What is the InChIKey of [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol?

The InChIKey is NBTPMASMVYIISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-18-3-8-23(34-33-18)15-30-27-24-13-21(20-4-6-22(29)7-5-20)14-25(26(24)31-17-32-27)38-16-19-9-11-35(12-10-19)28(36)37-2/h3-8,13-14,17,19,28,36H,9-12,15-16H2,1-2H3,(H,30,31,32).

What are the key properties of [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol?

[4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol has a molecular weight of 518.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol is sourced from PubChem (CID 167090414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).