2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one

C24H27Cl2N5O2 — CID 143463021

IUPAC2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCCN(Cl)c1cc(-c2cccc(OC)c2)nn(-c2c(N)ccc(N3CCCCC3)c2Cl)c1=O
InChIInChI=1S/C24H27Cl2N5O2/c1-3-30(26)21-15-19(16-8-7-9-17(14-16)33-2)28-31(24(21)32)23-18(27)10-11-20(22(23)25)29-12-5-4-6-13-29/h7-11,14-15H,3-6,12-13,27H2,1-2H3
InChIKeyGQKNISRRLBFSDT-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.11
Rot. Bonds6

About 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one

2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one (PubChem CID 143463021) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
PubChem CID143463021
Molecular FormulaC24H27Cl2N5O2
Molecular Weight488.42 g/mol
Exact Mass487.15
IUPAC Name2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCCN(Cl)c1cc(-c2cccc(OC)c2)nn(-c2c(N)ccc(N3CCCCC3)c2Cl)c1=O
InChIInChI=1S/C24H27Cl2N5O2/c1-3-30(26)21-15-19(16-8-7-9-17(14-16)33-2)28-31(24(21)32)23-18(27)10-11-20(22(23)25)29-12-5-4-6-13-29/h7-11,14-15H,3-6,12-13,27H2,1-2H3
InChIKeyGQKNISRRLBFSDT-UHFFFAOYSA-N
XLogP5.11
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one (CID 143463021) is 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one is CCN(Cl)c1cc(-c2cccc(OC)c2)nn(-c2c(N)ccc(N3CCCCC3)c2Cl)c1=O.
What is the InChIKey of 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?
The InChIKey is GQKNISRRLBFSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-3-30(26)21-15-19(16-8-7-9-17(14-16)33-2)28-31(24(21)32)23-18(27)10-11-20(22(23)25)29-12-5-4-6-13-29/h7-11,14-15H,3-6,12-13,27H2,1-2H3.
What are the key properties of 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?
2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one has a molecular weight of 488.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-chloro-3-piperidin-1-ylphenyl)-4-[chloro(ethyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 143463021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).