6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine

C41H35Cl2N17O4 — CID 87938547

About 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 87938547) has the molecular formula C41H35Cl2N17O4 and a molecular weight of 900.75 g/mol. Its IUPAC name is 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine
• PubChem CID: 87938547
• Molecular Formula: C41H35Cl2N17O4
• Molecular Weight: 900.75 g/mol
• Exact Mass: 899.24
• IUPAC Name: 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine
• SMILES: Cc1cc(Cl)ccc1-c1nc(N(CCNc2ccc([N+](=O)[O-])c(N)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)ncc1-c1ncc[nH]1
• InChI: InChI=1S/C41H35Cl2N17O4/c1-24-20-27(43)6-8-29(24)36-31(39-49-14-15-50-39)23-53-41(56-36)58(19-17-46-34-11-9-32(60(63)64)37(44)54-34)57(18-16-45-33-10-7-28(21-51-33)59(61)62)40-52-22-30(38-47-12-13-48-38)35(55-40)25-2-4-26(42)5-3-25/h2-15,20-23H,16-19H2,1H3,(H,45,51)(H,47,48)(H,49,50)(H3,44,46,54)
• InChIKey: DOVDPOXOZVMNFD-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 277.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.75
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine?

The IUPAC name of 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 87938547) is 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine.

What is the SMILES notation for 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine?

The canonical SMILES for 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine is Cc1cc(Cl)ccc1-c1nc(N(CCNc2ccc([N+](=O)[O-])c(N)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)ncc1-c1ncc[nH]1.

What is the InChIKey of 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine?

The InChIKey is DOVDPOXOZVMNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35Cl2N17O4/c1-24-20-27(43)6-8-29(24)36-31(39-49-14-15-50-39)23-53-41(56-36)58(19-17-46-34-11-9-32(60(63)64)37(44)54-34)57(18-16-45-33-10-7-28(21-51-33)59(61)62)40-52-22-30(38-47-12-13-48-38)35(55-40)25-2-4-26(42)5-3-25/h2-15,20-23H,16-19H2,1H3,(H,45,51)(H,47,48)(H,49,50)(H3,44,46,54).

What are the key properties of 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine?

6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 900.75 g/mol, XLogP of 7.64, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 87938547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).