4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile

C22H20N8O2S — CID 142442185

About 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile

4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile (PubChem CID 142442185) has the molecular formula C22H20N8O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile
• PubChem CID: 142442185
• Molecular Formula: C22H20N8O2S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.14
• IUPAC Name: 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile
• SMILES: COc1ncccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)SCn3cncn3)c2)cn1
• InChI: InChI=1S/C22H20N8O2S/c1-15(33-14-30-13-24-12-28-30)32-20-8-16(5-6-17(20)9-23)18-10-26-22(27-11-18)29-19-4-3-7-25-21(19)31-2/h3-8,10-13,15H,14H2,1-2H3,(H,26,27,29)/t15-/m1/s1
• InChIKey: XTZXFALNWGMFCH-OAHLLOKOSA-N
• XLogP: 3.87
• TPSA: 123.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

The IUPAC name of 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile (CID 142442185) is 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile.

What is the SMILES notation for 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

The canonical SMILES for 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile is COc1ncccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)SCn3cncn3)c2)cn1.

What is the InChIKey of 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

The InChIKey is XTZXFALNWGMFCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N8O2S/c1-15(33-14-30-13-24-12-28-30)32-20-8-16(5-6-17(20)9-23)18-10-26-22(27-11-18)29-19-4-3-7-25-21(19)31-2/h3-8,10-13,15H,14H2,1-2H3,(H,26,27,29)/t15-/m1/s1.

What are the key properties of 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile has a molecular weight of 460.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]-2-[(1R)-1-(1,2,4-triazol-1-ylmethylsulfanyl)ethoxy]benzonitrile is sourced from PubChem (CID 142442185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).