6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine

C21H25N7O3 — CID 123232527

IUPAC6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1N(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H25N7O3/c29-28(30)19-7-8-20(23-9-4-11-25-12-10-22-17-25)24-21(19)27(18-5-2-1-3-6-18)26-13-15-31-16-14-26/h1-3,5-8,10,12,17H,4,9,11,13-16H2,(H,23,24)
InChIKeyQYXVKEIEIAGBLW-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.07
Rot. Bonds9

About 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine

6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine (PubChem CID 123232527) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine
PubChem CID123232527
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1N(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H25N7O3/c29-28(30)19-7-8-20(23-9-4-11-25-12-10-22-17-25)24-21(19)27(18-5-2-1-3-6-18)26-13-15-31-16-14-26/h1-3,5-8,10,12,17H,4,9,11,13-16H2,(H,23,24)
InChIKeyQYXVKEIEIAGBLW-UHFFFAOYSA-N
XLogP3.07
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-aminopiperidin-1-yl)-3-nitro-2-pyridinyl]-N-phenylmorpholin-4-amine
CID 123204141
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
CID 103471217
2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine
CID 142703260
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-(3-imidazol-1-ylpropyl)-4-morpholin-4-ylaniline
CID 63180015
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
2-N-(2-imidazol-1-ylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80808353
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
N-(3-imidazol-1-ylpropyl)-5-methyl-1,6-naphthyridin-2-amine
CID 154338498
N-(2-imidazol-1-ylethyl)-6-nitroquinolin-2-amine
CID 61324302

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine?
The IUPAC name of 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine (CID 123232527) is 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine.
What is the SMILES notation for 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine?
The canonical SMILES for 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine is O=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1N(c1ccccc1)N1CCOCC1.
What is the InChIKey of 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine?
The InChIKey is QYXVKEIEIAGBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c29-28(30)19-7-8-20(23-9-4-11-25-12-10-22-17-25)24-21(19)27(18-5-2-1-3-6-18)26-13-15-31-16-14-26/h1-3,5-8,10,12,17H,4,9,11,13-16H2,(H,23,24).
What are the key properties of 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine?
6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine has a molecular weight of 423.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine is sourced from PubChem (CID 123232527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).