4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile

C24H20N6O2 — CID 167429922

About 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile

4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile (PubChem CID 167429922) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile
• PubChem CID: 167429922
• Molecular Formula: C24H20N6O2
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.16
• IUPAC Name: 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile
• SMILES: Cc1cc(Oc2cc(C#N)ccc2-c2ccc([C@H](O)CN)cn2)cc(-c2ncccn2)n1
• InChI: InChI=1S/C24H20N6O2/c1-15-9-18(11-21(30-15)24-27-7-2-8-28-24)32-23-10-16(12-25)3-5-19(23)20-6-4-17(14-29-20)22(31)13-26/h2-11,14,22,31H,13,26H2,1H3/t22-/m1/s1
• InChIKey: MWJMZUGQGDGOOE-JOCHJYFZSA-N
• XLogP: 3.57
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile?

The IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile (CID 167429922) is 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile.

What is the SMILES notation for 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile?

The canonical SMILES for 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile is Cc1cc(Oc2cc(C#N)ccc2-c2ccc([C@H](O)CN)cn2)cc(-c2ncccn2)n1.

What is the InChIKey of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile?

The InChIKey is MWJMZUGQGDGOOE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-15-9-18(11-21(30-15)24-27-7-2-8-28-24)32-23-10-16(12-25)3-5-19(23)20-6-4-17(14-29-20)22(31)13-26/h2-11,14,22,31H,13,26H2,1H3/t22-/m1/s1.

What are the key properties of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile?

4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile has a molecular weight of 424.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 167429922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).