1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea

C31H36N8O2S — CID 129278665

About 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea

1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea (PubChem CID 129278665) has the molecular formula C31H36N8O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea
• PubChem CID: 129278665
• Molecular Formula: C31H36N8O2S
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.27
• IUPAC Name: 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea
• SMILES: [H]/N=C(\N)c1ccc2oc(C=CC3CN(CC)CC3CNc3cc(C)nc(NC(=O)NSc4ccc(C)cc4)n3)cc2c1
• InChI: InChI=1S/C31H36N8O2S/c1-4-39-17-22(7-9-25-15-23-14-21(29(32)33)8-12-27(23)41-25)24(18-39)16-34-28-13-20(3)35-30(36-28)37-31(40)38-42-26-10-5-19(2)6-11-26/h5-15,22,24H,4,16-18H2,1-3H3,(H3,32,33)(H3,34,35,36,37,38,40)
• InChIKey: KUYJPOCGHTYJGJ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 145.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea?

The IUPAC name of 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea (CID 129278665) is 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea.

What is the SMILES notation for 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea?

The canonical SMILES for 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea is [H]/N=C(\N)c1ccc2oc(C=CC3CN(CC)CC3CNc3cc(C)nc(NC(=O)NSc4ccc(C)cc4)n3)cc2c1.

What is the InChIKey of 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea?

The InChIKey is KUYJPOCGHTYJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2S/c1-4-39-17-22(7-9-25-15-23-14-21(29(32)33)8-12-27(23)41-25)24(18-39)16-34-28-13-20(3)35-30(36-28)37-31(40)38-42-26-10-5-19(2)6-11-26/h5-15,22,24H,4,16-18H2,1-3H3,(H3,32,33)(H3,34,35,36,37,38,40).

What are the key properties of 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea?

1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea has a molecular weight of 584.75 g/mol, XLogP of 5.65, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(4-methylphenyl)sulfanylurea is sourced from PubChem (CID 129278665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).