2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one

C23H25FN8O — CID 126930970

IUPAC2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESCn1cc2c(NCC3CCCCN3c3ccc(=O)n(Cc4cccc(F)c4)n3)ncnc2n1
InChIInChI=1S/C23H25FN8O/c1-30-14-19-22(26-15-27-23(19)29-30)25-12-18-7-2-3-10-31(18)20-8-9-21(33)32(28-20)13-16-5-4-6-17(24)11-16/h4-6,8-9,11,14-15,18H,2-3,7,10,12-13H2,1H3,(H,25,26,27,29)
InChIKeyYANOBLKDSQTUPG-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.58
Rot. Bonds6

About 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one

2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 126930970) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
PubChem CID126930970
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESCn1cc2c(NCC3CCCCN3c3ccc(=O)n(Cc4cccc(F)c4)n3)ncnc2n1
InChIInChI=1S/C23H25FN8O/c1-30-14-19-22(26-15-27-23(19)29-30)25-12-18-7-2-3-10-31(18)20-8-9-21(33)32(28-20)13-16-5-4-6-17(24)11-16/h4-6,8-9,11,14-15,18H,2-3,7,10,12-13H2,1H3,(H,25,26,27,29)
InChIKeyYANOBLKDSQTUPG-UHFFFAOYSA-N
XLogP2.58
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one (CID 126930970) is 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one is Cn1cc2c(NCC3CCCCN3c3ccc(=O)n(Cc4cccc(F)c4)n3)ncnc2n1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is YANOBLKDSQTUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-30-14-19-22(26-15-27-23(19)29-30)25-12-18-7-2-3-10-31(18)20-8-9-21(33)32(28-20)13-16-5-4-6-17(24)11-16/h4-6,8-9,11,14-15,18H,2-3,7,10,12-13H2,1H3,(H,25,26,27,29).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one?
2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 448.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 126930970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).