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

C22H18N8OS — CID 127027007

IUPAC6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cncs5)cn4)c3)n2)cn1
InChIInChI=1S/C22H18N8OS/c1-29-13-17(10-26-29)19-5-6-21(31)30(28-19)12-15-3-2-4-18(7-15)27-22-24-8-16(9-25-22)20-11-23-14-32-20/h2-11,13-14H,12H2,1H3,(H,24,25,27)
InChIKeyJFYGIIPYVUWXED-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.35
Rot. Bonds6

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

6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one (PubChem CID 127027007) has the molecular formula C22H18N8OS and a molecular weight of 442.51 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
PubChem CID127027007
Molecular FormulaC22H18N8OS
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC Name6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
SMILESCn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cncs5)cn4)c3)n2)cn1
InChIInChI=1S/C22H18N8OS/c1-29-13-17(10-26-29)19-5-6-21(31)30(28-19)12-15-3-2-4-18(7-15)27-22-24-8-16(9-25-22)20-11-23-14-32-20/h2-11,13-14H,12H2,1H3,(H,24,25,27)
InChIKeyJFYGIIPYVUWXED-UHFFFAOYSA-N
XLogP3.35
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.35
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-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one (CID 127027007) is 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one is Cn1cc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cncs5)cn4)c3)n2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
The InChIKey is JFYGIIPYVUWXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8OS/c1-29-13-17(10-26-29)19-5-6-21(31)30(28-19)12-15-3-2-4-18(7-15)27-22-24-8-16(9-25-22)20-11-23-14-32-20/h2-11,13-14H,12H2,1H3,(H,24,25,27).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one?
6-(1-methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one has a molecular weight of 442.51 g/mol, XLogP of 3.35, 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-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 127027007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).