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

C23H21N9O — CID 127025843

IUPAC6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C23H21N9O/c1-30-14-18(11-26-30)17-9-24-23(25-10-17)28-20-5-3-4-16(8-20)13-32-22(33)7-6-21(29-32)19-12-27-31(2)15-19/h3-12,14-15H,13H2,1-2H3,(H,24,25,28)
InChIKeyYFPYQMFBXQUNHH-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.63
Rot. Bonds6

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

6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one (PubChem CID 127025843) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
PubChem CID127025843
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C23H21N9O/c1-30-14-18(11-26-30)17-9-24-23(25-10-17)28-20-5-3-4-16(8-20)13-32-22(33)7-6-21(29-32)19-12-27-31(2)15-19/h3-12,14-15H,13H2,1-2H3,(H,24,25,28)
InChIKeyYFPYQMFBXQUNHH-UHFFFAOYSA-N
XLogP2.63
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one (CID 127025843) is 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one is Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
The InChIKey is YFPYQMFBXQUNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-30-14-18(11-26-30)17-9-24-23(25-10-17)28-20-5-3-4-16(8-20)13-32-22(33)7-6-21(29-32)19-12-27-31(2)15-19/h3-12,14-15H,13H2,1-2H3,(H,24,25,28).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one has a molecular weight of 439.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 127025843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).