3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine

C16H17N7O2 — CID 133433331

IUPAC3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCc3ccnc(N4CCCC4)c3)nn12
InChIInChI=1S/C16H17N7O2/c24-23(25)16-11-19-14-4-3-13(20-22(14)16)18-10-12-5-6-17-15(9-12)21-7-1-2-8-21/h3-6,9,11H,1-2,7-8,10H2,(H,18,20)
InChIKeyWXMHKLOHDZCLSV-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.24
Rot. Bonds5

About 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine

3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 133433331) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID133433331
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCc3ccnc(N4CCCC4)c3)nn12
InChIInChI=1S/C16H17N7O2/c24-23(25)16-11-19-14-4-3-13(20-22(14)16)18-10-12-5-6-17-15(9-12)21-7-1-2-8-21/h3-6,9,11H,1-2,7-8,10H2,(H,18,20)
InChIKeyWXMHKLOHDZCLSV-UHFFFAOYSA-N
XLogP2.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-3-piperidin-1-ylimidazo[1,2-b]pyridazin-6-amine
CID 66940952
N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419438
3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133486938
3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline
CID 133318347
N,2,2-trimethyl-3-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]propanamide
CID 133421643
1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
1-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-4,5-dihydroimidazol-2-amine
CID 120969451
3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420120
N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 99703474
4-methoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrimidin-2-amine
CID 18167056
N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133421457
7-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 167906033

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine (CID 133433331) is 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine is O=[N+]([O-])c1cnc2ccc(NCc3ccnc(N4CCCC4)c3)nn12.
What is the InChIKey of 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is WXMHKLOHDZCLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c24-23(25)16-11-19-14-4-3-13(20-22(14)16)18-10-12-5-6-17-15(9-12)21-7-1-2-8-21/h3-6,9,11H,1-2,7-8,10H2,(H,18,20).
What are the key properties of 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine?
3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 339.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133433331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).