tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate

C33H38N6O3 — CID 58477509

About tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate

tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate (PubChem CID 58477509) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate
• PubChem CID: 58477509
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate
• SMILES: [H]/N=C(\OC(C)(C)C)c1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C33H38N6O3/c1-33(2,3)42-31(34)26-9-6-8-25(18-26)29-11-12-30(40)39(37-29)21-24-7-5-10-27(17-24)32-35-19-28(20-36-32)41-22-23-13-15-38(4)16-14-23/h5-12,17-20,23,34H,13-16,21-22H2,1-4H3/b34-31-
• InChIKey: JYKOWTKPCDRDOT-NMSHJFGGSA-N
• XLogP: 5.28
• TPSA: 106.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate?

The IUPAC name of tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate (CID 58477509) is tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate.

What is the SMILES notation for tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate?

The canonical SMILES for tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate is [H]/N=C(\OC(C)(C)C)c1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C)CC5)cn4)c3)n2)c1.

What is the InChIKey of tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate?

The InChIKey is JYKOWTKPCDRDOT-NMSHJFGGSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-33(2,3)42-31(34)26-9-6-8-25(18-26)29-11-12-30(40)39(37-29)21-24-7-5-10-27(17-24)32-35-19-28(20-36-32)41-22-23-13-15-38(4)16-14-23/h5-12,17-20,23,34H,13-16,21-22H2,1-4H3/b34-31-.

What are the key properties of tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate?

tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate has a molecular weight of 566.71 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate is sourced from PubChem (CID 58477509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).