6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine

C44H41N11O3 — CID 144686682

IUPAC6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine
SMILESC.C=CC(=C)c1ccc([N+](=O)[O-])c(N)n1.Nc1ccc(-c2ccncc2)nc1N.c1ccc(COc2ccc(-c3nc4nc(-c5ccncc5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C24H18N4O.C10H10N4.C9H9N3O2.CH4/c1-2-4-17(5-3-1)16-29-20-8-6-19(7-9-20)23-27-22-11-10-21(26-24(22)28-23)18-12-14-25-15-13-18;11-8-1-2-9(14-10(8)12)7-3-5-13-6-4-7;1-3-6(2)7-4-5-8(12(13)14)9(10)11-7;/h1-15H,16H2,(H,26,27,28);1-6H,11H2,(H2,12,14);3-5H,1-2H2,(H2,10,11);1H4
InChIKeyKEIXLARZHBBNPL-UHFFFAOYSA-N
MW771.89 g/mol
LogP8.98
Rot. Bonds9

About 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine

6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine (PubChem CID 144686682) has the molecular formula C44H41N11O3 and a molecular weight of 771.89 g/mol. Its IUPAC name is 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine.

Molecular Properties

Compound Name6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine
PubChem CID144686682
Molecular FormulaC44H41N11O3
Molecular Weight771.89 g/mol
Exact Mass771.34
IUPAC Name6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine
SMILESC.C=CC(=C)c1ccc([N+](=O)[O-])c(N)n1.Nc1ccc(-c2ccncc2)nc1N.c1ccc(COc2ccc(-c3nc4nc(-c5ccncc5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C24H18N4O.C10H10N4.C9H9N3O2.CH4/c1-2-4-17(5-3-1)16-29-20-8-6-19(7-9-20)23-27-22-11-10-21(26-24(22)28-23)18-12-14-25-15-13-18;11-8-1-2-9(14-10(8)12)7-3-5-13-6-4-7;1-3-6(2)7-4-5-8(12(13)14)9(10)11-7;/h1-15H,16H2,(H,26,27,28);1-6H,11H2,(H2,12,14);3-5H,1-2H2,(H2,10,11);1H4
InChIKeyKEIXLARZHBBNPL-UHFFFAOYSA-N
XLogP8.98
TPSA223.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine?
The IUPAC name of 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine (CID 144686682) is 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine.
What is the SMILES notation for 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine?
The canonical SMILES for 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine is C.C=CC(=C)c1ccc([N+](=O)[O-])c(N)n1.Nc1ccc(-c2ccncc2)nc1N.c1ccc(COc2ccc(-c3nc4nc(-c5ccncc5)ccc4[nH]3)cc2)cc1.
What is the InChIKey of 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine?
The InChIKey is KEIXLARZHBBNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O.C10H10N4.C9H9N3O2.CH4/c1-2-4-17(5-3-1)16-29-20-8-6-19(7-9-20)23-27-22-11-10-21(26-24(22)28-23)18-12-14-25-15-13-18;11-8-1-2-9(14-10(8)12)7-3-5-13-6-4-7;1-3-6(2)7-4-5-8(12(13)14)9(10)11-7;/h1-15H,16H2,(H,26,27,28);1-6H,11H2,(H2,12,14);3-5H,1-2H2,(H2,10,11);1H4.
What are the key properties of 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine?
6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine has a molecular weight of 771.89 g/mol, XLogP of 8.98, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-buta-1,3-dien-2-yl-3-nitropyridin-2-amine;methane;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;6-pyridin-4-ylpyridine-2,3-diamine is sourced from PubChem (CID 144686682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).