3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone

C124H126F2N32O9 — CID 159138741

IUPAC3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone
SMILESCC(=O)Nc1cccc(Nc2cc(NCc3cccc(F)c3)c(C(C)=O)nn2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccccn2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2cccnc2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(C#N)c1.CC(=O)c1nnc(Nc2cnn(C)c2)cc1NCc1cccc(F)c1
InChIInChI=1S/2C30H31N7O2.C26H27N7O2.C21H20FN5O2.C17H17FN6O/c1-21(38)30-28(32-19-23-5-3-6-24(17-23)25-7-4-12-31-20-25)18-29(34-35-30)33-26-8-10-27(11-9-26)37-15-13-36(14-16-37)22(2)39;1-21(38)30-28(32-20-23-6-5-7-24(18-23)27-8-3-4-13-31-27)19-29(34-35-30)33-25-9-11-26(12-10-25)37-16-14-36(15-17-37)22(2)39;1-18(34)26-24(28-17-21-5-3-4-20(14-21)16-27)15-25(30-31-26)29-22-6-8-23(9-7-22)33-12-10-32(11-13-33)19(2)35;1-13(28)21-19(23-12-15-5-3-6-16(22)9-15)11-20(26-27-21)25-18-8-4-7-17(10-18)24-14(2)29;1-11(25)17-15(19-8-12-4-3-5-13(18)6-12)7-16(22-23-17)21-14-9-20-24(2)10-14/h3-12,17-18,20H,13-16,19H2,1-2H3,(H2,32,33,34);3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34);3-9,14-15H,10-13,17H2,1-2H3,(H2,28,29,30);3-11H,12H2,1-2H3,(H,24,29)(H2,23,25,26);3-7,9-10H,8H2,1-2H3,(H2,19,21,22)
InChIKeyKHVFPAYBFNHZSK-UHFFFAOYSA-N
MW2246.58 g/mol
LogP20.15
Rot. Bonds36

About 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone

3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone (PubChem CID 159138741) has the molecular formula C124H126F2N32O9 and a molecular weight of 2246.58 g/mol. Its IUPAC name is 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone
PubChem CID159138741
Molecular FormulaC124H126F2N32O9
Molecular Weight2246.58 g/mol
Exact Mass2245.04
IUPAC Name3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone
SMILESCC(=O)Nc1cccc(Nc2cc(NCc3cccc(F)c3)c(C(C)=O)nn2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccccn2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2cccnc2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(C#N)c1.CC(=O)c1nnc(Nc2cnn(C)c2)cc1NCc1cccc(F)c1
InChIInChI=1S/2C30H31N7O2.C26H27N7O2.C21H20FN5O2.C17H17FN6O/c1-21(38)30-28(32-19-23-5-3-6-24(17-23)25-7-4-12-31-20-25)18-29(34-35-30)33-26-8-10-27(11-9-26)37-15-13-36(14-16-37)22(2)39;1-21(38)30-28(32-20-23-6-5-7-24(18-23)27-8-3-4-13-31-27)19-29(34-35-30)33-25-9-11-26(12-10-25)37-16-14-36(15-17-37)22(2)39;1-18(34)26-24(28-17-21-5-3-4-20(14-21)16-27)15-25(30-31-26)29-22-6-8-23(9-7-22)33-12-10-32(11-13-33)19(2)35;1-13(28)21-19(23-12-15-5-3-6-16(22)9-15)11-20(26-27-21)25-18-8-4-7-17(10-18)24-14(2)29;1-11(25)17-15(19-8-12-4-3-5-13(18)6-12)7-16(22-23-17)21-14-9-20-24(2)10-14/h3-12,17-18,20H,13-16,19H2,1-2H3,(H2,32,33,34);3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34);3-9,14-15H,10-13,17H2,1-2H3,(H2,28,29,30);3-11H,12H2,1-2H3,(H,24,29)(H2,23,25,26);3-7,9-10H,8H2,1-2H3,(H2,19,21,22)
InChIKeyKHVFPAYBFNHZSK-UHFFFAOYSA-N
XLogP20.15
TPSA501.69 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds36
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002246.58
LogP ≤ 520.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone with MolForge

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Related Compounds

US9834548, Example 104
CID 118320703
1-[6-[4-(4-Acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone
CID 129266325
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176168664
N-[2-[[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 176579072
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580077
US9834548, Example 69
CID 118320615
US9834548, Example 70
CID 118320686
US9834548, Example 71
CID 118320687
1-[6-[4-(4-Acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone
CID 129266288
1-[6-[4-(4-Acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone
CID 129266294
1-[6-[4-(4-Acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone
CID 129266312
1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(1-methylsulfonylethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(2-methylsulfonylpropan-2-yl)anilino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-(pyrazin-2-ylamino)pyridazin-3-yl]ethanone
CID 157373744

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone?
The IUPAC name of 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone (CID 159138741) is 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone?
The canonical SMILES for 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone is CC(=O)Nc1cccc(Nc2cc(NCc3cccc(F)c3)c(C(C)=O)nn2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccccn2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2cccnc2)c1.CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(C#N)c1.CC(=O)c1nnc(Nc2cnn(C)c2)cc1NCc1cccc(F)c1.
What is the InChIKey of 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone?
The InChIKey is KHVFPAYBFNHZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H31N7O2.C26H27N7O2.C21H20FN5O2.C17H17FN6O/c1-21(38)30-28(32-19-23-5-3-6-24(17-23)25-7-4-12-31-20-25)18-29(34-35-30)33-26-8-10-27(11-9-26)37-15-13-36(14-16-37)22(2)39;1-21(38)30-28(32-20-23-6-5-7-24(18-23)27-8-3-4-13-31-27)19-29(34-35-30)33-25-9-11-26(12-10-25)37-16-14-36(15-17-37)22(2)39;1-18(34)26-24(28-17-21-5-3-4-20(14-21)16-27)15-25(30-31-26)29-22-6-8-23(9-7-22)33-12-10-32(11-13-33)19(2)35;1-13(28)21-19(23-12-15-5-3-6-16(22)9-15)11-20(26-27-21)25-18-8-4-7-17(10-18)24-14(2)29;1-11(25)17-15(19-8-12-4-3-5-13(18)6-12)7-16(22-23-17)21-14-9-20-24(2)10-14/h3-12,17-18,20H,13-16,19H2,1-2H3,(H2,32,33,34);3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34);3-9,14-15H,10-13,17H2,1-2H3,(H2,28,29,30);3-11H,12H2,1-2H3,(H,24,29)(H2,23,25,26);3-7,9-10H,8H2,1-2H3,(H2,19,21,22).
What are the key properties of 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone?
3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone has a molecular weight of 2246.58 g/mol, XLogP of 20.15, 36 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-acetyl-6-[4-(4-acetylpiperazin-1-yl)anilino]pyridazin-4-yl]amino]methyl]benzonitrile;N-[3-[[6-acetyl-5-[(3-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]acetamide;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[(1-methylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 159138741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).