1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone

C30H31N7O2 — CID 129266312

IUPAC1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C30H31N7O2/c1-21(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/h3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34)
InChIKeyLAEMXLCIZGQVSF-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.77
Rot. Bonds8

About 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-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone (PubChem CID 129266312) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone
PubChem CID129266312
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C30H31N7O2/c1-21(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/h3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34)
InChIKeyLAEMXLCIZGQVSF-UHFFFAOYSA-N
XLogP4.77
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone (CID 129266312) is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc(-c2ccccn2)c1.
What is the InChIKey of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone?
The InChIKey is LAEMXLCIZGQVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-21(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/h3-13,18-19H,14-17,20H2,1-2H3,(H2,32,33,34).
What are the key properties of 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-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone has a molecular weight of 521.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).