1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane

C21H29N6O2P — CID 166171098

IUPAC1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane
SMILESCC.COc1c(Nc2cc(N)nnc2C(C)=O)cccc1-c1cc(P(C)C)n(C)n1
InChIInChI=1S/C19H23N6O2P.C2H6/c1-11(26)18-15(9-16(20)22-23-18)21-13-8-6-7-12(19(13)27-3)14-10-17(28(4)5)25(2)24-14;1-2/h6-10H,1-5H3,(H3,20,21,22);1-2H3
InChIKeyKPUFYPXVPCWIKF-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.81
Rot. Bonds6

About 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane

1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane (PubChem CID 166171098) has the molecular formula C21H29N6O2P and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane
PubChem CID166171098
Molecular FormulaC21H29N6O2P
Molecular Weight428.48 g/mol
Exact Mass428.21
IUPAC Name1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane
SMILESCC.COc1c(Nc2cc(N)nnc2C(C)=O)cccc1-c1cc(P(C)C)n(C)n1
InChIInChI=1S/C19H23N6O2P.C2H6/c1-11(26)18-15(9-16(20)22-23-18)21-13-8-6-7-12(19(13)27-3)14-10-17(28(4)5)25(2)24-14;1-2/h6-10H,1-5H3,(H3,20,21,22);1-2H3
InChIKeyKPUFYPXVPCWIKF-UHFFFAOYSA-N
XLogP3.81
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[6-acetyl-5-[3-(5-diethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]cyclopropanecarboxamide
CID 166171165
6-amino-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 167560703
6-(cyclopropanecarbonylamino)-4-[3-(5-dicyclopropylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridine-3-carboxamide
CID 170719755
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
6-(cyclopropanecarbonylamino)-4-[3-(5-diethylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170719727
CID 174037207
CID 174037207
6-chloro-4-[2-methoxy-3-(1-methylimidazo[2,1-e]pyrazol-6-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170781741
4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(methylcarbamoylamino)pyridazine-3-carboxamide
CID 170719716
CID 174036918
CID 174036918
CID 174037209
CID 174037209
3-[3-[(6-amino-3-carbamoylpyridazin-4-yl)amino]-2-methoxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxamide
CID 148966377
4-[3-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]-6-(pyrimidin-4-ylamino)pyridazine-3-carboxamide
CID 170719832

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane?
The IUPAC name of 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane (CID 166171098) is 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane.
What is the SMILES notation for 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane?
The canonical SMILES for 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane is CC.COc1c(Nc2cc(N)nnc2C(C)=O)cccc1-c1cc(P(C)C)n(C)n1.
What is the InChIKey of 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane?
The InChIKey is KPUFYPXVPCWIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N6O2P.C2H6/c1-11(26)18-15(9-16(20)22-23-18)21-13-8-6-7-12(19(13)27-3)14-10-17(28(4)5)25(2)24-14;1-2/h6-10H,1-5H3,(H3,20,21,22);1-2H3.
What are the key properties of 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane?
1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane has a molecular weight of 428.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-4-[3-(5-dimethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]ethanone;ethane is sourced from PubChem (CID 166171098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).