1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone

C24H28N6O3 — CID 146538562

IUPAC1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(COc2ccc(NCc3ccc(N4CCN(C(C)=O)CC4)cc3)nn2)ccn1
InChIInChI=1S/C24H28N6O3/c1-18(31)29-11-13-30(14-12-29)21-5-3-19(4-6-21)16-26-22-7-8-23(28-27-22)33-17-20-9-10-25-24(15-20)32-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,26,27)
InChIKeyXZHUGSZHWFKIBC-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.74
Rot. Bonds8

About 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 146538562) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID146538562
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(COc2ccc(NCc3ccc(N4CCN(C(C)=O)CC4)cc3)nn2)ccn1
InChIInChI=1S/C24H28N6O3/c1-18(31)29-11-13-30(14-12-29)21-5-3-19(4-6-21)16-26-22-7-8-23(28-27-22)33-17-20-9-10-25-24(15-20)32-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,26,27)
InChIKeyXZHUGSZHWFKIBC-UHFFFAOYSA-N
XLogP2.74
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.74
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 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone (CID 146538562) is 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone is COc1cc(COc2ccc(NCc3ccc(N4CCN(C(C)=O)CC4)cc3)nn2)ccn1.
What is the InChIKey of 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is XZHUGSZHWFKIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-18(31)29-11-13-30(14-12-29)21-5-3-19(4-6-21)16-26-22-7-8-23(28-27-22)33-17-20-9-10-25-24(15-20)32-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 448.53 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[[6-[(2-methoxy-4-pyridinyl)methoxy]pyridazin-3-yl]amino]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146538562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).