N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

C46H50Cl4N16O4 — CID 87778660

About N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (PubChem CID 87778660) has the molecular formula C46H50Cl4N16O4 and a molecular weight of 1032.83 g/mol. Its IUPAC name is N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
• PubChem CID: 87778660
• Molecular Formula: C46H50Cl4N16O4
• Molecular Weight: 1032.83 g/mol
• Exact Mass: 1030.30
• IUPAC Name: N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
• SMILES: CC1CN(c2cnc(N(CCNc3ccc([N+](=O)[O-])cn3)N(CCNc3ccc([N+](=O)[O-])cn3)c3ncc(N4CC(C)NC(C)C4)c(-c4ccc(Cl)cc4Cl)n3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1
• InChI: InChI=1S/C46H50Cl4N16O4/c1-27-23-61(24-28(2)57-27)39-21-55-45(59-43(39)35-9-5-31(47)17-37(35)49)63(15-13-51-41-11-7-33(19-53-41)65(67)68)64(16-14-52-42-12-8-34(20-54-42)66(69)70)46-56-22-40(62-25-29(3)58-30(4)26-62)44(60-46)36-10-6-32(48)18-38(36)50/h5-12,17-22,27-30,57-58H,13-16,23-26H2,1-4H3,(H,51,53)(H,52,54)
• InChIKey: CEZCMGNPAJJIIS-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 224.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.83
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?

The IUPAC name of N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (CID 87778660) is N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.

What is the SMILES notation for N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?

The canonical SMILES for N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is CC1CN(c2cnc(N(CCNc3ccc([N+](=O)[O-])cn3)N(CCNc3ccc([N+](=O)[O-])cn3)c3ncc(N4CC(C)NC(C)C4)c(-c4ccc(Cl)cc4Cl)n3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1.

What is the InChIKey of N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?

The InChIKey is CEZCMGNPAJJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50Cl4N16O4/c1-27-23-61(24-28(2)57-27)39-21-55-45(59-43(39)35-9-5-31(47)17-37(35)49)63(15-13-51-41-11-7-33(19-53-41)65(67)68)64(16-14-52-42-12-8-34(20-54-42)66(69)70)46-56-22-40(62-25-29(3)58-30(4)26-62)44(60-46)36-10-6-32(48)18-38(36)50/h5-12,17-22,27-30,57-58H,13-16,23-26H2,1-4H3,(H,51,53)(H,52,54).

What are the key properties of N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?

N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine has a molecular weight of 1032.83 g/mol, XLogP of 8.65, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 87778660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).