2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane

C32H41ClFN7 — CID 142039679

About 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane

2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane (PubChem CID 142039679) has the molecular formula C32H41ClFN7 and a molecular weight of 578.18 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane.

Molecular Properties

• Compound Name: 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane
• PubChem CID: 142039679
• Molecular Formula: C32H41ClFN7
• Molecular Weight: 578.18 g/mol
• Exact Mass: 577.31
• IUPAC Name: 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane
• SMILES: C=C.CC1CCCCC1.Fc1ccc(CNCCNc2cc(-n3ccnc3)nc(NCc3cccc(Cl)c3)n2)cc1
• InChI: InChI=1S/C23H23ClFN7.C7H14.C2H4/c24-19-3-1-2-18(12-19)15-29-23-30-21(13-22(31-23)32-11-10-27-16-32)28-9-8-26-14-17-4-6-20(25)7-5-17;1-7-5-3-2-4-6-7;1-2/h1-7,10-13,16,26H,8-9,14-15H2,(H2,28,29,30,31);7H,2-6H2,1H3;1-2H2
• InChIKey: CEEREPWYSYYLQS-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 79.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.18
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane?

The IUPAC name of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane (CID 142039679) is 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane.

What is the SMILES notation for 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane?

The canonical SMILES for 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane is C=C.CC1CCCCC1.Fc1ccc(CNCCNc2cc(-n3ccnc3)nc(NCc3cccc(Cl)c3)n2)cc1.

What is the InChIKey of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane?

The InChIKey is CEEREPWYSYYLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7.C7H14.C2H4/c24-19-3-1-2-18(12-19)15-29-23-30-21(13-22(31-23)32-11-10-27-16-32)28-9-8-26-14-17-4-6-20(25)7-5-17;1-7-5-3-2-4-6-7;1-2/h1-7,10-13,16,26H,8-9,14-15H2,(H2,28,29,30,31);7H,2-6H2,1H3;1-2H2.

What are the key properties of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane?

2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane has a molecular weight of 578.18 g/mol, XLogP of 7.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane is sourced from PubChem (CID 142039679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).