5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile

C24H25N7O2 — CID 146538577

IUPAC5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cncc(C#N)c4)nn3)cc2)CC1
InChIInChI=1S/C24H25N7O2/c1-18(32)30-8-10-31(11-9-30)22-4-2-19(3-5-22)16-27-23-6-7-24(29-28-23)33-17-21-12-20(13-25)14-26-15-21/h2-7,12,14-15H,8-11,16-17H2,1H3,(H,27,28)
InChIKeyZRSQQZRNHUSMGJ-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.60
Rot. Bonds7

About 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile

5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 146538577) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile
PubChem CID146538577
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cncc(C#N)c4)nn3)cc2)CC1
InChIInChI=1S/C24H25N7O2/c1-18(32)30-8-10-31(11-9-30)22-4-2-19(3-5-22)16-27-23-6-7-24(29-28-23)33-17-21-12-20(13-25)14-26-15-21/h2-7,12,14-15H,8-11,16-17H2,1H3,(H,27,28)
InChIKeyZRSQQZRNHUSMGJ-UHFFFAOYSA-N
XLogP2.60
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile (CID 146538577) is 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile is CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cncc(C#N)c4)nn3)cc2)CC1.
What is the InChIKey of 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile?
The InChIKey is ZRSQQZRNHUSMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-18(32)30-8-10-31(11-9-30)22-4-2-19(3-5-22)16-27-23-6-7-24(29-28-23)33-17-21-12-20(13-25)14-26-15-21/h2-7,12,14-15H,8-11,16-17H2,1H3,(H,27,28).
What are the key properties of 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile?
5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[4-(4-acetylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146538577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).