6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one

C17H22IN5O — CID 89411686

IUPAC6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one
SMILESCN1CCC(c2ccc(Nc3cc(CI)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C17H22IN5O/c1-22-7-5-12(6-8-22)13-3-4-16(19-11-13)20-15-9-14(10-18)21-23(2)17(15)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyDWIZFUNLFKDMBA-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.66
Rot. Bonds4

About 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one

6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one (PubChem CID 89411686) has the molecular formula C17H22IN5O and a molecular weight of 439.30 g/mol. Its IUPAC name is 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one
PubChem CID89411686
Molecular FormulaC17H22IN5O
Molecular Weight439.30 g/mol
Exact Mass439.09
IUPAC Name6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one
SMILESCN1CCC(c2ccc(Nc3cc(CI)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C17H22IN5O/c1-22-7-5-12(6-8-22)13-3-4-16(19-11-13)20-15-9-14(10-18)21-23(2)17(15)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyDWIZFUNLFKDMBA-UHFFFAOYSA-N
XLogP2.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one?
The IUPAC name of 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one (CID 89411686) is 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one.
What is the SMILES notation for 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one?
The canonical SMILES for 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one is CN1CCC(c2ccc(Nc3cc(CI)nn(C)c3=O)nc2)CC1.
What is the InChIKey of 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one?
The InChIKey is DWIZFUNLFKDMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN5O/c1-22-7-5-12(6-8-22)13-3-4-16(19-11-13)20-15-9-14(10-18)21-23(2)17(15)24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one?
6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one has a molecular weight of 439.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(iodomethyl)-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one is sourced from PubChem (CID 89411686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).