6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate

C21H27ClN8O4 — CID 159938694

IUPAC6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2nc(N3CCC(N(C)C)C3)ccc2[nH]1.Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N5O2.C5H4ClN3O2/c1-4-23-15(22)9-13-17-12-5-6-14(19-16(12)18-13)21-8-7-11(10-21)20(2)3;6-4-2-1-3(9(10)11)5(7)8-4/h5-6,11H,4,7-10H2,1-3H3,(H,17,18,19);1-2H,(H2,7,8)
InChIKeyOAPANYUOJIWUFX-UHFFFAOYSA-N
MW490.95 g/mol
LogP2.43
Rot. Bonds6

About 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate

6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate (PubChem CID 159938694) has the molecular formula C21H27ClN8O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate.

Molecular Properties

Compound Name6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate
PubChem CID159938694
Molecular FormulaC21H27ClN8O4
Molecular Weight490.95 g/mol
Exact Mass490.18
IUPAC Name6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2nc(N3CCC(N(C)C)C3)ccc2[nH]1.Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N5O2.C5H4ClN3O2/c1-4-23-15(22)9-13-17-12-5-6-14(19-16(12)18-13)21-8-7-11(10-21)20(2)3;6-4-2-1-3(9(10)11)5(7)8-4/h5-6,11H,4,7-10H2,1-3H3,(H,17,18,19);1-2H,(H2,7,8)
InChIKeyOAPANYUOJIWUFX-UHFFFAOYSA-N
XLogP2.43
TPSA156.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

1-(6-chloro-3-nitro-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 55158602
6-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768980
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
1-[1-(6-amino-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanol
CID 112627940
ethyl 2-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)acetate
CID 79474241
6-[4-(1-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816167
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
CID 79826424
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490
6-(4-methylsulfanylpiperidin-1-yl)-3-nitropyridin-2-amine
CID 114238626
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
6-[4-(2-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816389

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate?
The IUPAC name of 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate (CID 159938694) is 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate.
What is the SMILES notation for 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate?
The canonical SMILES for 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate is CCOC(=O)Cc1nc2nc(N3CCC(N(C)C)C3)ccc2[nH]1.Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate?
The InChIKey is OAPANYUOJIWUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.C5H4ClN3O2/c1-4-23-15(22)9-13-17-12-5-6-14(19-16(12)18-13)21-8-7-11(10-21)20(2)3;6-4-2-1-3(9(10)11)5(7)8-4/h5-6,11H,4,7-10H2,1-3H3,(H,17,18,19);1-2H,(H2,7,8).
What are the key properties of 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate?
6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate has a molecular weight of 490.95 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitropyridin-2-amine;ethyl 2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]acetate is sourced from PubChem (CID 159938694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).