4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

C₂₂H₂₁N₉O — CID 146305204

About 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146305204) has the molecular formula C₂₂H₂₁N₉O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146305204
• Molecular Formula: C₂₂H₂₁N₉O
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.19
• IUPAC Name: 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cnn(C4CC4)c3)nc2)ccc1C#N
• InChI: InChI=1S/C22H21N9O/c1-15(11-30-14-24-13-28-30)32-21-6-16(2-3-17(21)7-23)18-8-25-22(26-9-18)29-19-10-27-31(12-19)20-4-5-20/h2-3,6,8-10,12-15,20H,4-5,11H2,1H3,(H,25,26,29)/t15-/m0/s1
• InChIKey: KORAUTCZGKNUOY-HNNXBMFYSA-N
• XLogP: 3.35
• TPSA: 119.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146305204) is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is C[C@@H](Cn1cncn1)Oc1cc(-c2cnc(Nc3cnn(C4CC4)c3)nc2)ccc1C#N.

What is the InChIKey of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is KORAUTCZGKNUOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-15(11-30-14-24-13-28-30)32-21-6-16(2-3-17(21)7-23)18-8-25-22(26-9-18)29-19-10-27-31(12-19)20-4-5-20/h2-3,6,8-10,12-15,20H,4-5,11H2,1H3,(H,25,26,29)/t15-/m0/s1.

What are the key properties of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 427.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146305204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146305204 — identifiers, structure, computed properties (public domain)

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