2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide

C29H29N7O4 — CID 75216629

About 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide

2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide (PubChem CID 75216629) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide
• PubChem CID: 75216629
• Molecular Formula: C29H29N7O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide
• SMILES: COC(C)C(N)C(=O)NCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
• InChI: InChI=1S/C29H29N7O4/c1-19(39-2)27(31)29(38)32-11-12-40-24-16-33-28(34-17-24)23-8-4-6-21(14-23)18-36-26(37)10-9-25(35-36)22-7-3-5-20(13-22)15-30/h3-10,13-14,16-17,19,27H,11-12,18,31H2,1-2H3,(H,32,38)
• InChIKey: DLDMBJFQXPKRSU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 158.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
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 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?

The IUPAC name of 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide (CID 75216629) is 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide.

What is the SMILES notation for 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?

The canonical SMILES for 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide is COC(C)C(N)C(=O)NCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1.

What is the InChIKey of 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?

The InChIKey is DLDMBJFQXPKRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-19(39-2)27(31)29(38)32-11-12-40-24-16-33-28(34-17-24)23-8-4-6-21(14-23)18-36-26(37)10-9-25(35-36)22-7-3-5-20(13-22)15-30/h3-10,13-14,16-17,19,27H,11-12,18,31H2,1-2H3,(H,32,38).

What are the key properties of 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide?

2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide has a molecular weight of 539.60 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide is sourced from PubChem (CID 75216629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).