3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C26H20N8O — CID 127025515

IUPAC3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H20N8O/c1-33-17-22(15-30-33)21-13-28-26(29-14-21)31-23-7-3-5-19(11-23)16-34-25(35)9-8-24(32-34)20-6-2-4-18(10-20)12-27/h2-11,13-15,17H,16H2,1H3,(H,28,29,31)
InChIKeyDKQXJYSYPIMUQW-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.76
Rot. Bonds6

About 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 127025515) has the molecular formula C26H20N8O and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID127025515
Molecular FormulaC26H20N8O
Molecular Weight460.50 g/mol
Exact Mass460.18
IUPAC Name3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H20N8O/c1-33-17-22(15-30-33)21-13-28-26(29-14-21)31-23-7-3-5-19(11-23)16-34-25(35)9-8-24(32-34)20-6-2-4-18(10-20)12-27/h2-11,13-15,17H,16H2,1H3,(H,28,29,31)
InChIKeyDKQXJYSYPIMUQW-UHFFFAOYSA-N
XLogP3.76
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 127025515) is 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is DKQXJYSYPIMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O/c1-33-17-22(15-30-33)21-13-28-26(29-14-21)31-23-7-3-5-19(11-23)16-34-25(35)9-8-24(32-34)20-6-2-4-18(10-20)12-27/h2-11,13-15,17H,16H2,1H3,(H,28,29,31).
What are the key properties of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 460.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 127025515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).