2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one

C25H25N7O3 — CID 122657857

IUPAC2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCN1CCC(Oc2cnc(-c3cccc(C(=O)n4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C25H25N7O3/c1-30-10-8-20(9-11-30)35-21-14-26-24(27-15-21)17-4-3-5-18(12-17)25(34)32-23(33)7-6-22(29-32)19-13-28-31(2)16-19/h3-7,12-16,20H,8-11H2,1-2H3
InChIKeyMUIOOYWNWHIWQO-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.26
Rot. Bonds5

About 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one

2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (PubChem CID 122657857) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
PubChem CID122657857
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCN1CCC(Oc2cnc(-c3cccc(C(=O)n4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C25H25N7O3/c1-30-10-8-20(9-11-30)35-21-14-26-24(27-15-21)17-4-3-5-18(12-17)25(34)32-23(33)7-6-22(29-32)19-13-28-31(2)16-19/h3-7,12-16,20H,8-11H2,1-2H3
InChIKeyMUIOOYWNWHIWQO-UHFFFAOYSA-N
XLogP2.26
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-cyclopropyl-2-[[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 42641498
methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate
CID 58477536
2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
CID 68508570
2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
CID 68507054
1-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 158347422
3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile
CID 152920117
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
[5-(1-methylpyrazol-4-yl)-1-benzothiophen-3-yl]-(4-phenoxypiperidin-1-yl)methanone
CID 172556169
(Z)-but-2-enedioic acid;3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171861
tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate
CID 58477509
6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 70905751

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The IUPAC name of 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (CID 122657857) is 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.
What is the SMILES notation for 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The canonical SMILES for 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is CN1CCC(Oc2cnc(-c3cccc(C(=O)n4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)CC1.
What is the InChIKey of 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The InChIKey is MUIOOYWNWHIWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-30-10-8-20(9-11-30)35-21-14-26-24(27-15-21)17-4-3-5-18(12-17)25(34)32-23(33)7-6-22(29-32)19-13-28-31(2)16-19/h3-7,12-16,20H,8-11H2,1-2H3.
What are the key properties of 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one has a molecular weight of 471.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]benzoyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is sourced from PubChem (CID 122657857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).