2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile

C24H24FN7O3S — CID 142359166

About 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile

2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile (PubChem CID 142359166) has the molecular formula C24H24FN7O3S and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile
• PubChem CID: 142359166
• Molecular Formula: C24H24FN7O3S
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(C)(F)c2ncc(C#N)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C24H24FN7O3S/c1-14-9-10-19(35-14)21-29-30-23(32(21)20-17(33-4)7-6-8-18(20)34-5)31-36-15(2)24(3,25)22-27-12-16(11-26)13-28-22/h6-10,12-13,15H,1-5H3,(H,30,31)
• InChIKey: ZBZVZRWKJXLWOB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 123.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile (CID 142359166) is 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile is COc1cccc(OC)c1-n1c(NSC(C)C(C)(F)c2ncc(C#N)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

The InChIKey is ZBZVZRWKJXLWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3S/c1-14-9-10-19(35-14)21-29-30-23(32(21)20-17(33-4)7-6-8-18(20)34-5)31-36-15(2)24(3,25)22-27-12-16(11-26)13-28-22/h6-10,12-13,15H,1-5H3,(H,30,31).

What are the key properties of 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 509.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142359166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).