tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate

C37H42N6O4 — CID 171637075

About tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate

tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate (PubChem CID 171637075) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate
• PubChem CID: 171637075
• Molecular Formula: C37H42N6O4
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.33
• IUPAC Name: tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate
• SMILES: CC(C)(C)OC(=O)CCCCN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
• InChI: InChI=1S/C37H42N6O4/c1-37(2,3)47-35(45)12-4-5-17-42-18-15-27(16-19-42)26-46-32-23-39-36(40-24-32)31-11-7-9-29(21-31)25-43-34(44)14-13-33(41-43)30-10-6-8-28(20-30)22-38/h6-11,13-14,20-21,23-24,27H,4-5,12,15-19,25-26H2,1-3H3
• InChIKey: QFXHQKYTBJXTPZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 123.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate?

The IUPAC name of tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate (CID 171637075) is tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate.

What is the SMILES notation for tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate?

The canonical SMILES for tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate is CC(C)(C)OC(=O)CCCCN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.

What is the InChIKey of tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate?

The InChIKey is QFXHQKYTBJXTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O4/c1-37(2,3)47-35(45)12-4-5-17-42-18-15-27(16-19-42)26-46-32-23-39-36(40-24-32)31-11-7-9-29(21-31)25-43-34(44)14-13-33(41-43)30-10-6-8-28(20-30)22-38/h6-11,13-14,20-21,23-24,27H,4-5,12,15-19,25-26H2,1-3H3.

What are the key properties of tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate?

tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate has a molecular weight of 634.78 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate is sourced from PubChem (CID 171637075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).