N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine

C40H32Cl2N16O4 — CID 87778219

IUPACN-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)nc1
InChIInChI=1S/C40H32Cl2N16O4/c41-27-5-1-25(2-6-27)35-31(37-45-13-14-46-37)23-51-39(53-35)55(19-17-43-33-11-9-29(21-49-33)57(59)60)56(20-18-44-34-12-10-30(22-50-34)58(61)62)40-52-24-32(38-47-15-16-48-38)36(54-40)26-3-7-28(42)8-4-26/h1-16,21-24H,17-20H2,(H,43,49)(H,44,50)(H,45,46)(H,47,48)
InChIKeyUKZWIGIFSZXFEN-UHFFFAOYSA-N
MW871.71 g/mol
LogP7.75
Rot. Bonds17

About N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine

N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine (PubChem CID 87778219) has the molecular formula C40H32Cl2N16O4 and a molecular weight of 871.71 g/mol. Its IUPAC name is N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine
PubChem CID87778219
Molecular FormulaC40H32Cl2N16O4
Molecular Weight871.71 g/mol
Exact Mass870.22
IUPAC NameN-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)nc1
InChIInChI=1S/C40H32Cl2N16O4/c41-27-5-1-25(2-6-27)35-31(37-45-13-14-46-37)23-51-39(53-35)55(19-17-43-33-11-9-29(21-49-33)57(59)60)56(20-18-44-34-12-10-30(22-50-34)58(61)62)40-52-24-32(38-47-15-16-48-38)36(54-40)26-3-7-28(42)8-4-26/h1-16,21-24H,17-20H2,(H,43,49)(H,44,50)(H,45,46)(H,47,48)
InChIKeyUKZWIGIFSZXFEN-UHFFFAOYSA-N
XLogP7.75
TPSA251.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.71
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine (CID 87778219) is N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3)n2)nc1.
What is the InChIKey of N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine?
The InChIKey is UKZWIGIFSZXFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N16O4/c41-27-5-1-25(2-6-27)35-31(37-45-13-14-46-37)23-51-39(53-35)55(19-17-43-33-11-9-29(21-49-33)57(59)60)56(20-18-44-34-12-10-30(22-50-34)58(61)62)40-52-24-32(38-47-15-16-48-38)36(54-40)26-3-7-28(42)8-4-26/h1-16,21-24H,17-20H2,(H,43,49)(H,44,50)(H,45,46)(H,47,48).
What are the key properties of N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine?
N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine has a molecular weight of 871.71 g/mol, XLogP of 7.75, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-chlorophenyl)-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]-5-nitropyridin-2-amine is sourced from PubChem (CID 87778219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).