2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide

C29H29ClN8O2 — CID 20814456

About 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide

2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide (PubChem CID 20814456) has the molecular formula C29H29ClN8O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide
• PubChem CID: 20814456
• Molecular Formula: C29H29ClN8O2
• Molecular Weight: 557.06 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide
• SMILES: [C-]#[N+]c1ccc(CNC(=O)C(Nc2cc(-n3ccnc3)nc(NCc3cccc(Cl)c3)n2)C2CCOCC2)cc1
• InChI: InChI=1S/C29H29ClN8O2/c1-31-24-7-5-20(6-8-24)17-33-28(39)27(22-9-13-40-14-10-22)35-25-16-26(38-12-11-32-19-38)37-29(36-25)34-18-21-3-2-4-23(30)15-21/h2-8,11-12,15-16,19,22,27H,9-10,13-14,17-18H2,(H,33,39)(H2,34,35,36,37)
• InChIKey: TZSBKAXUAMLYPW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 110.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.06
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide?

The IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide (CID 20814456) is 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide.

What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide?

The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide is [C-]#[N+]c1ccc(CNC(=O)C(Nc2cc(-n3ccnc3)nc(NCc3cccc(Cl)c3)n2)C2CCOCC2)cc1.

What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide?

The InChIKey is TZSBKAXUAMLYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O2/c1-31-24-7-5-20(6-8-24)17-33-28(39)27(22-9-13-40-14-10-22)35-25-16-26(38-12-11-32-19-38)37-29(36-25)34-18-21-3-2-4-23(30)15-21/h2-8,11-12,15-16,19,22,27H,9-10,13-14,17-18H2,(H,33,39)(H2,34,35,36,37).

What are the key properties of 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide?

2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide has a molecular weight of 557.06 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 20814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).