2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one

C26H23N7O3S — CID 127026113

IUPAC2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(S(C)(=O)=O)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H23N7O3S/c1-32-17-21(15-29-32)20-13-27-26(28-14-20)30-22-7-3-5-18(11-22)16-33-25(34)10-9-24(31-33)19-6-4-8-23(12-19)37(2,35)36/h3-15,17H,16H2,1-2H3,(H,27,28,30)
InChIKeyMAGQEQDAGPVXHL-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.30
Rot. Bonds7

About 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one

2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 127026113) has the molecular formula C26H23N7O3S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one
PubChem CID127026113
Molecular FormulaC26H23N7O3S
Molecular Weight513.58 g/mol
Exact Mass513.16
IUPAC Name2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(S(C)(=O)=O)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H23N7O3S/c1-32-17-21(15-29-32)20-13-27-26(28-14-20)30-22-7-3-5-18(11-22)16-33-25(34)10-9-24(31-33)19-6-4-8-23(12-19)37(2,35)36/h3-15,17H,16H2,1-2H3,(H,27,28,30)
InChIKeyMAGQEQDAGPVXHL-UHFFFAOYSA-N
XLogP3.30
TPSA124.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[3-[[5-(1-Methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 127025214
2-[[3-[[5-(1-Methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 127025215
3-[1-[[3-[[5-(1-Methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 127025515
2-[[3-[[5-(1-Methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 127025516
6-(1-Methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
CID 127025843
6-(1-Methylpyrazol-4-yl)-2-[[3-[[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
CID 127025844
6-(1-Methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
CID 127027007
6-(1-Methylpyrazol-4-yl)-2-[[3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methyl]pyridazin-3-one
CID 127027082
6-(4-fluorophenyl)sulfonyl-2-(1H-indazol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53253195
N-[3-[6-(4-methylsulfonyl-phenyl)imidazo [1,2-b]pyridazin-3-yl]phenyl] acetamide
CID 126672919
N-{3-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-acetamide
CID 59612376
6-(1-Methylpyrazol-4-yl)-2-[[3-(pyrimidin-2-ylamino)phenyl]methyl]pyridazin-3-one
CID 127025840

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one (CID 127026113) is 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one is Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(S(C)(=O)=O)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is MAGQEQDAGPVXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3S/c1-32-17-21(15-29-32)20-13-27-26(28-14-20)30-22-7-3-5-18(11-22)16-33-25(34)10-9-24(31-33)19-6-4-8-23(12-19)37(2,35)36/h3-15,17H,16H2,1-2H3,(H,27,28,30).
What are the key properties of 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one?
2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 513.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-(3-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 127026113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).