2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile

C27H38N4O3 — CID 123516424

About 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile

2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile (PubChem CID 123516424) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile
• PubChem CID: 123516424
• Molecular Formula: C27H38N4O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile
• SMILES: CC(C)(C)OCCC(C)(C)Oc1nccc(-c2ccc(NCCN3CCOCC3)cc2)c1C#N
• InChI: InChI=1S/C27H38N4O3/c1-26(2,3)33-17-11-27(4,5)34-25-24(20-28)23(10-12-30-25)21-6-8-22(9-7-21)29-13-14-31-15-18-32-19-16-31/h6-10,12,29H,11,13-19H2,1-5H3
• InChIKey: NHLPMLFAWRHLSN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 79.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile?

The IUPAC name of 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile (CID 123516424) is 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile is CC(C)(C)OCCC(C)(C)Oc1nccc(-c2ccc(NCCN3CCOCC3)cc2)c1C#N.

What is the InChIKey of 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile?

The InChIKey is NHLPMLFAWRHLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-26(2,3)33-17-11-27(4,5)34-25-24(20-28)23(10-12-30-25)21-6-8-22(9-7-21)29-13-14-31-15-18-32-19-16-31/h6-10,12,29H,11,13-19H2,1-5H3.

What are the key properties of 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile?

2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile has a molecular weight of 466.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 123516424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).