4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

C23H25N9O — CID 146305219

About 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146305219) has the molecular formula C23H25N9O and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146305219
• Molecular Formula: C23H25N9O
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.22
• IUPAC Name: 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: Cc1nn(C(C)C)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C23H25N9O/c1-15(2)32-12-21(17(4)30-32)29-23-26-9-20(10-27-23)18-5-6-19(8-24)22(7-18)33-16(3)11-31-14-25-13-28-31/h5-7,9-10,12-16H,11H2,1-4H3,(H,26,27,29)
• InChIKey: RCBGRSQZTKXSJS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 119.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (CID 146305219) is 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is Cc1nn(C(C)C)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1.

What is the InChIKey of 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is RCBGRSQZTKXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O/c1-15(2)32-12-21(17(4)30-32)29-23-26-9-20(10-27-23)18-5-6-19(8-24)22(7-18)33-16(3)11-31-14-25-13-28-31/h5-7,9-10,12-16H,11H2,1-4H3,(H,26,27,29).

What are the key properties of 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 443.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146305219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).