3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide

C27H29N9O2 — CID 59313916

IUPAC3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILES[C-]#[N+]c1cnc2c(Nc3cccc(C(=O)NCCN(C)C)c3)cc(Nc3ccc(C)c(NC(C)=O)c3)nn12
InChIInChI=1S/C27H29N9O2/c1-17-9-10-21(14-22(17)31-18(2)37)33-24-15-23(26-30-16-25(28-3)36(26)34-24)32-20-8-6-7-19(13-20)27(38)29-11-12-35(4)5/h6-10,13-16,32H,11-12H2,1-2,4-5H3,(H,29,38)(H,31,37)(H,33,34)
InChIKeySFMLBNKFRBUWDN-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.33
Rot. Bonds9

About 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide

3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 59313916) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID59313916
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILES[C-]#[N+]c1cnc2c(Nc3cccc(C(=O)NCCN(C)C)c3)cc(Nc3ccc(C)c(NC(C)=O)c3)nn12
InChIInChI=1S/C27H29N9O2/c1-17-9-10-21(14-22(17)31-18(2)37)33-24-15-23(26-30-16-25(28-3)36(26)34-24)32-20-8-6-7-19(13-20)27(38)29-11-12-35(4)5/h6-10,13-16,32H,11-12H2,1-2,4-5H3,(H,29,38)(H,31,37)(H,33,34)
InChIKeySFMLBNKFRBUWDN-UHFFFAOYSA-N
XLogP4.33
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.33
H-Bond Donors ≤ 54
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

N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
CID 59313878
3-N-(3-acetylphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109053236
5-(3-chloro-2-methylanilino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 109229190
6-(3-bromo-4-methylanilino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 109153921
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109252806
3-acetamido-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 86991520
2-(3,4-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 109167766
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109168260
4-[[5-(3-acetamidophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 59186261
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241
N'-(3-acetylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 108515008
N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide (CID 59313916) is 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide is [C-]#[N+]c1cnc2c(Nc3cccc(C(=O)NCCN(C)C)c3)cc(Nc3ccc(C)c(NC(C)=O)c3)nn12.
What is the InChIKey of 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is SFMLBNKFRBUWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-17-9-10-21(14-22(17)31-18(2)37)33-24-15-23(26-30-16-25(28-3)36(26)34-24)32-20-8-6-7-19(13-20)27(38)29-11-12-35(4)5/h6-10,13-16,32H,11-12H2,1-2,4-5H3,(H,29,38)(H,31,37)(H,33,34).
What are the key properties of 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 511.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 59313916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).