5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile

C₂₅H₂₈N₈O₂ — CID 157042133

About 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile

5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile (PubChem CID 157042133) has the molecular formula C₂₅H₂₈N₈O₂ and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile
• PubChem CID: 157042133
• Molecular Formula: C₂₅H₂₈N₈O₂
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.23
• IUPAC Name: 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile
• SMILES: Cn1c(Nc2cc(C(C)(C)C)n([C@H]3CCOC3)n2)nc2ccc(Oc3ccnc(N)c3)c(C#N)c21
• InChI: InChI=1S/C25H28N8O2/c1-25(2,3)20-12-22(31-33(20)15-8-10-34-14-15)30-24-29-18-5-6-19(17(13-26)23(18)32(24)4)35-16-7-9-28-21(27)11-16/h5-7,9,11-12,15H,8,10,14H2,1-4H3,(H2,27,28)(H,29,30,31)/t15-/m0/s1
• InChIKey: CYWBTDOSKLXVIU-HNNXBMFYSA-N
• XLogP: 4.41
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?

The IUPAC name of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile (CID 157042133) is 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile.

What is the SMILES notation for 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?

The canonical SMILES for 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile is Cn1c(Nc2cc(C(C)(C)C)n([C@H]3CCOC3)n2)nc2ccc(Oc3ccnc(N)c3)c(C#N)c21.

What is the InChIKey of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?

The InChIKey is CYWBTDOSKLXVIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-25(2,3)20-12-22(31-33(20)15-8-10-34-14-15)30-24-29-18-5-6-19(17(13-26)23(18)32(24)4)35-16-7-9-28-21(27)11-16/h5-7,9,11-12,15H,8,10,14H2,1-4H3,(H2,27,28)(H,29,30,31)/t15-/m0/s1.

What are the key properties of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?

5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile has a molecular weight of 472.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 157042133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157042133 — identifiers, structure, computed properties (public domain)

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