N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide

C22H20N8O2 — CID 59313878

IUPACN-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
SMILES[C-]#[N+]c1cnc2c(Nc3ccc(OC)cn3)cc(Nc3ccc(C)c(NC(C)=O)c3)nn12
InChIInChI=1S/C22H20N8O2/c1-13-5-6-15(9-17(13)26-14(2)31)27-20-10-18(22-25-12-21(23-3)30(22)29-20)28-19-8-7-16(32-4)11-24-19/h5-12H,1-2,4H3,(H,24,28)(H,26,31)(H,27,29)
InChIKeyNPQJDMIUPLJTOM-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.44
Rot. Bonds6

About N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide

N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide (PubChem CID 59313878) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
PubChem CID59313878
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC NameN-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
SMILES[C-]#[N+]c1cnc2c(Nc3ccc(OC)cn3)cc(Nc3ccc(C)c(NC(C)=O)c3)nn12
InChIInChI=1S/C22H20N8O2/c1-13-5-6-15(9-17(13)26-14(2)31)27-20-10-18(22-25-12-21(23-3)30(22)29-20)28-19-8-7-16(32-4)11-24-19/h5-12H,1-2,4H3,(H,24,28)(H,26,31)(H,27,29)
InChIKeyNPQJDMIUPLJTOM-UHFFFAOYSA-N
XLogP4.44
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 59313916
N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
CID 70900932
N-[6-(2,4-dimethoxyanilino)-3-pyridinyl]acetamide
CID 113020010
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylanilino)pyridine-3-carboxamide
CID 109162635
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022
N-[6-(2,5-dimethylanilino)-3-pyridinyl]-3-methoxybenzamide
CID 113016868
N-[5-(2,5-dimethylanilino)-2-pyridinyl]-4-methoxybenzamide
CID 113032033
N-[6-(2,3-dimethylanilino)-3-pyridinyl]-4-methoxybenzamide
CID 113017268
N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide
CID 70901103
6-(3,4-dimethylanilino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-3-carboxamide
CID 109160931
6-(3,4-dimethoxyanilino)-N-(2,5-dimethylphenyl)pyridine-3-carboxamide
CID 109162615
N-[6-(4-methoxyanilino)-3-pyridinyl]propanamide
CID 113019477

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide (CID 59313878) is N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide is [C-]#[N+]c1cnc2c(Nc3ccc(OC)cn3)cc(Nc3ccc(C)c(NC(C)=O)c3)nn12.
What is the InChIKey of N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is NPQJDMIUPLJTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-13-5-6-15(9-17(13)26-14(2)31)27-20-10-18(22-25-12-21(23-3)30(22)29-20)28-19-8-7-16(32-4)11-24-19/h5-12H,1-2,4H3,(H,24,28)(H,26,31)(H,27,29).
What are the key properties of N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide?
N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 428.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 59313878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).