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

C28H30N10O — CID 127027081

IUPAC2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCN1CCC(n2cc(-c3cnc(Nc4cccc(Cn5nc(-c6cnn(C)c6)ccc5=O)c4)nc3)cn2)CC1
InChIInChI=1S/C28H30N10O/c1-35-10-8-25(9-11-35)37-19-22(15-32-37)21-13-29-28(30-14-21)33-24-5-3-4-20(12-24)17-38-27(39)7-6-26(34-38)23-16-31-36(2)18-23/h3-7,12-16,18-19,25H,8-11,17H2,1-2H3,(H,29,30,33)
InChIKeySKYVULSSHXSXRL-UHFFFAOYSA-N
MW522.62 g/mol
LogP3.36
Rot. Bonds7

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

2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (PubChem CID 127027081) has the molecular formula C28H30N10O and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
PubChem CID127027081
Molecular FormulaC28H30N10O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCN1CCC(n2cc(-c3cnc(Nc4cccc(Cn5nc(-c6cnn(C)c6)ccc5=O)c4)nc3)cn2)CC1
InChIInChI=1S/C28H30N10O/c1-35-10-8-25(9-11-35)37-19-22(15-32-37)21-13-29-28(30-14-21)33-24-5-3-4-20(12-24)17-38-27(39)7-6-26(34-38)23-16-31-36(2)18-23/h3-7,12-16,18-19,25H,8-11,17H2,1-2H3,(H,29,30,33)
InChIKeySKYVULSSHXSXRL-UHFFFAOYSA-N
XLogP3.36
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The IUPAC name of 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (CID 127027081) is 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The canonical SMILES for 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is CN1CCC(n2cc(-c3cnc(Nc4cccc(Cn5nc(-c6cnn(C)c6)ccc5=O)c4)nc3)cn2)CC1.
What is the InChIKey of 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The InChIKey is SKYVULSSHXSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N10O/c1-35-10-8-25(9-11-35)37-19-22(15-32-37)21-13-29-28(30-14-21)33-24-5-3-4-20(12-24)17-38-27(39)7-6-26(34-38)23-16-31-36(2)18-23/h3-7,12-16,18-19,25H,8-11,17H2,1-2H3,(H,29,30,33).
What are the key properties of 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one has a molecular weight of 522.62 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is sourced from PubChem (CID 127027081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).