(2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide

C31H31N7O4 — CID 46836678

About (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide

(2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide (PubChem CID 46836678) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide
• PubChem CID: 46836678
• Molecular Formula: C31H31N7O4
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.24
• IUPAC Name: (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide
• SMILES: CC(=O)N[C@H](C(=O)NCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1)C(C)C
• InChI: InChI=1S/C31H31N7O4/c1-20(2)29(36-21(3)39)31(41)33-12-13-42-26-17-34-30(35-18-26)25-9-5-7-23(15-25)19-38-28(40)11-10-27(37-38)24-8-4-6-22(14-24)16-32/h4-11,14-15,17-18,20,29H,12-13,19H2,1-3H3,(H,33,41)(H,36,39)/t29-/m0/s1
• InChIKey: WIPVWTYITKNCML-LJAQVGFWSA-N
• XLogP: 2.94
• TPSA: 151.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide (CID 46836678) is (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide.

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

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

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

The InChIKey is WIPVWTYITKNCML-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-20(2)29(36-21(3)39)31(41)33-12-13-42-26-17-34-30(35-18-26)25-9-5-7-23(15-25)19-38-28(40)11-10-27(37-38)24-8-4-6-22(14-24)16-32/h4-11,14-15,17-18,20,29H,12-13,19H2,1-3H3,(H,33,41)(H,36,39)/t29-/m0/s1.

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

(2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide has a molecular weight of 565.63 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide is sourced from PubChem (CID 46836678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).