N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C17H18N6O2 — CID 124741006

IUPACN-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCN1CC[C@H](Nc2ccc3ncc([N+](=O)[O-])n3n2)[C@H]1c1ccccc1
InChIInChI=1S/C17H18N6O2/c1-21-10-9-13(17(21)12-5-3-2-4-6-12)19-14-7-8-15-18-11-16(23(24)25)22(15)20-14/h2-8,11,13,17H,9-10H2,1H3,(H,19,20)/t13-,17+/m0/s1
InChIKeyVQYMHDXOOQUUNH-SUMWQHHRSA-N
MW338.37 g/mol
LogP2.49
Rot. Bonds4

About N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 124741006) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID124741006
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC NameN-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCN1CC[C@H](Nc2ccc3ncc([N+](=O)[O-])n3n2)[C@H]1c1ccccc1
InChIInChI=1S/C17H18N6O2/c1-21-10-9-13(17(21)12-5-3-2-4-6-12)19-14-7-8-15-18-11-16(23(24)25)22(15)20-14/h2-8,11,13,17H,9-10H2,1H3,(H,19,20)/t13-,17+/m0/s1
InChIKeyVQYMHDXOOQUUNH-SUMWQHHRSA-N
XLogP2.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-methyl-2-phenylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 119036114
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133473329
3-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 133420028
N-(1-methyl-2-phenylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 136545963
N-[(2S,3S)-1-methyl-2-phenylpyrrolidin-3-yl]pyrazin-2-amine
CID 100692874
N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419757
1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 119040628
3-nitro-N-[1-(oxolan-3-yl)piperidin-4-yl]imidazo[1,2-b]pyridazin-6-amine
CID 133421298
N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419438
3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420474
6-chloro-2-methyl-N-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]pyrimidin-4-amine
CID 97073918
2-[[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 124741038

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 124741006) is N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is CN1CC[C@H](Nc2ccc3ncc([N+](=O)[O-])n3n2)[C@H]1c1ccccc1.
What is the InChIKey of N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is VQYMHDXOOQUUNH-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-21-10-9-13(17(21)12-5-3-2-4-6-12)19-14-7-8-15-18-11-16(23(24)25)22(15)20-14/h2-8,11,13,17H,9-10H2,1H3,(H,19,20)/t13-,17+/m0/s1.
What are the key properties of N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 338.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 124741006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).