1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea

C30H32Cl2N8O2 — CID 118364668

About 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea

1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 118364668) has the molecular formula C30H32Cl2N8O2 and a molecular weight of 607.55 g/mol. Its IUPAC name is 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 118364668
• Molecular Formula: C30H32Cl2N8O2
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.20
• IUPAC Name: 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea
• SMILES: [H]/N=C(\N)c1ccc2oc(/C=C/C3CN(CC)CC3CNc3cc(C)nc(NC(=O)Nc4ccc(Cl)c(Cl)c4)n3)cc2c1
• InChI: InChI=1S/C30H32Cl2N8O2/c1-3-40-15-19(4-7-23-12-20-11-18(28(33)34)5-9-26(20)42-23)21(16-40)14-35-27-10-17(2)36-29(38-27)39-30(41)37-22-6-8-24(31)25(32)13-22/h4-13,19,21H,3,14-16H2,1-2H3,(H3,33,34)(H3,35,36,37,38,39,41)/b7-4+
• InChIKey: MOPYZKCOBDXZOY-QPJJXVBHSA-N
• XLogP: 6.46
• TPSA: 145.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea (CID 118364668) is 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea.

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

The canonical SMILES for 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea is [H]/N=C(\N)c1ccc2oc(/C=C/C3CN(CC)CC3CNc3cc(C)nc(NC(=O)Nc4ccc(Cl)c(Cl)c4)n3)cc2c1.

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

The InChIKey is MOPYZKCOBDXZOY-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H32Cl2N8O2/c1-3-40-15-19(4-7-23-12-20-11-18(28(33)34)5-9-26(20)42-23)21(16-40)14-35-27-10-17(2)36-29(38-27)39-30(41)37-22-6-8-24(31)25(32)13-22/h4-13,19,21H,3,14-16H2,1-2H3,(H3,33,34)(H3,35,36,37,38,39,41)/b7-4+.

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

1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 607.55 g/mol, XLogP of 6.46, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-ethylpyrrolidin-3-yl]methylamino]-6-methylpyrimidin-2-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 118364668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).