N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

C40H30Cl2F2N16O4 — CID 87779296

About N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (PubChem CID 87779296) has the molecular formula C40H30Cl2F2N16O4 and a molecular weight of 907.69 g/mol. Its IUPAC name is N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-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-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
• PubChem CID: 87779296
• Molecular Formula: C40H30Cl2F2N16O4
• Molecular Weight: 907.69 g/mol
• Exact Mass: 906.20
• IUPAC Name: N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
• SMILES: O=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3Cl)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3Cl)n2)nc1
• InChI: InChI=1S/C40H30Cl2F2N16O4/c41-31-17-23(43)1-5-27(31)35-29(37-47-9-10-48-37)21-53-39(55-35)57(15-13-45-33-7-3-25(19-51-33)59(61)62)58(16-14-46-34-8-4-26(20-52-34)60(63)64)40-54-22-30(38-49-11-12-50-38)36(56-40)28-6-2-24(44)18-32(28)42/h1-12,17-22H,13-16H2,(H,45,51)(H,46,52)(H,47,48)(H,49,50)
• InChIKey: ZKXDXOFRKOTRGL-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 251.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.69
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-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-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (CID 87779296) is N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-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-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-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-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3Cl)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3Cl)n2)nc1.

What is the InChIKey of N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?

The InChIKey is ZKXDXOFRKOTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl2F2N16O4/c41-31-17-23(43)1-5-27(31)35-29(37-47-9-10-48-37)21-53-39(55-35)57(15-13-45-33-7-3-25(19-51-33)59(61)62)58(16-14-46-34-8-4-26(20-52-34)60(63)64)40-54-22-30(38-49-11-12-50-38)36(56-40)28-6-2-24(44)18-32(28)42/h1-12,17-22H,13-16H2,(H,45,51)(H,46,52)(H,47,48)(H,49,50).

What are the key properties of N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?

N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine has a molecular weight of 907.69 g/mol, XLogP of 8.02, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 87779296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).