6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile

C22H26N8O3S — CID 155052294

About 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile

6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile (PubChem CID 155052294) has the molecular formula C22H26N8O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile
• PubChem CID: 155052294
• Molecular Formula: C22H26N8O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.18
• IUPAC Name: 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile
• SMILES: COc1ncnc(OC)c1-n1c(NSC(C)C(C)c2ccc(C#N)cn2)nnc1C1CCOC1
• InChI: InChI=1S/C22H26N8O3S/c1-13(17-6-5-15(9-23)10-24-17)14(2)34-29-22-28-27-19(16-7-8-33-11-16)30(22)18-20(31-3)25-12-26-21(18)32-4/h5-6,10,12-14,16H,7-8,11H2,1-4H3,(H,28,29)
• InChIKey: DSLIDXOJDNYBAK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 132.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile (CID 155052294) is 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile is COc1ncnc(OC)c1-n1c(NSC(C)C(C)c2ccc(C#N)cn2)nnc1C1CCOC1.

What is the InChIKey of 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile?

The InChIKey is DSLIDXOJDNYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3S/c1-13(17-6-5-15(9-23)10-24-17)14(2)34-29-22-28-27-19(16-7-8-33-11-16)30(22)18-20(31-3)25-12-26-21(18)32-4/h5-6,10,12-14,16H,7-8,11H2,1-4H3,(H,28,29).

What are the key properties of 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile?

6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile has a molecular weight of 482.57 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]amino]sulfanylbutan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155052294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).