4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid

C45H53N13O7 — CID 160694684

IUPAC4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)CCCOC)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.COCCN
InChIInChI=1S/C23H26N6O3.C19H18N6O3.C3H9NO/c1-15-16(19(30)10-7-13-32-3)8-6-9-17(15)26-18-14-21(27-20-11-4-5-12-25-20)28-29-22(18)23(31)24-2;1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2;1-5-3-2-4/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,24,31)(H2,25,26,27,28);3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24);2-4H2,1H3
InChIKeyRPVQRBGFSVPUJO-UHFFFAOYSA-N
MW888.00 g/mol
LogP5.95
Rot. Bonds18

About 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid

4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid (PubChem CID 160694684) has the molecular formula C45H53N13O7 and a molecular weight of 888.00 g/mol. Its IUPAC name is 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
PubChem CID160694684
Molecular FormulaC45H53N13O7
Molecular Weight888.00 g/mol
Exact Mass887.42
IUPAC Name4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
SMILESCNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)CCCOC)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.COCCN
InChIInChI=1S/C23H26N6O3.C19H18N6O3.C3H9NO/c1-15-16(19(30)10-7-13-32-3)8-6-9-17(15)26-18-14-21(27-20-11-4-5-12-25-20)28-29-22(18)23(31)24-2;1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2;1-5-3-2-4/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,24,31)(H2,25,26,27,28);3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24);2-4H2,1H3
InChIKeyRPVQRBGFSVPUJO-UHFFFAOYSA-N
XLogP5.95
TPSA282.51 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 55.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[3-(2-aminoacetyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;ethanol;hydrazine;methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetaldehyde;1,1,1-trimethoxyethane
CID 161431763
6-(Dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44557910
2-[[2-[2-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836869
2-Methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid
CID 118462849
Ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
CID 118462852
[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
CID 118462854
Methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate
CID 118462889
1-aminopropan-2-ol;6-[6-(5-amino-3-pyridinyl)indazol-1-yl]-N-(2-hydroxypropyl)pyridine-2-carboxamide;6-[6-(5-amino-3-pyridinyl)indazol-1-yl]pyridine-2-carboxylic acid
CID 157094910
Sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid;pyridin-2-amine;hydroxide
CID 157597689
4-[3-(2-aminoacetyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;hydrazine;methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;1,1,1-trimethoxyethane
CID 158036632
4-Hydroxy-1-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]butan-1-one;6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridine-3-carboxylic acid
CID 158310913
4-[3-(2-aminoacetyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;ethanol;hydrazine;methyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N-methyl-4-[2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;1,1,1-trimethoxyethane
CID 158334375

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid (CID 160694684) is 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid is CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)CCCOC)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.COCCN.
What is the InChIKey of 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
The InChIKey is RPVQRBGFSVPUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3.C19H18N6O3.C3H9NO/c1-15-16(19(30)10-7-13-32-3)8-6-9-17(15)26-18-14-21(27-20-11-4-5-12-25-20)28-29-22(18)23(31)24-2;1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2;1-5-3-2-4/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,24,31)(H2,25,26,27,28);3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24);2-4H2,1H3.
What are the key properties of 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid?
4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid has a molecular weight of 888.00 g/mol, XLogP of 5.95, 18 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxybutanoyl)-2-methylanilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide;2-methoxyethanamine;2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 160694684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).