methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

C24H24N6O2 — CID 86682709

IUPACmethyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@H]4C)n3)c3nccn3n2)c1
InChIInChI=1S/C24H24N6O2/c1-16-6-5-12-29(16)22-10-4-9-21(27-22)26-20-15-19(28-30-13-11-25-23(20)30)17-7-3-8-18(14-17)24(31)32-2/h3-4,7-11,13-16H,5-6,12H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyNKYGSLBBSIZBKZ-MRXNPFEDSA-N
MW428.50 g/mol
LogP4.31
Rot. Bonds5

About methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 86682709) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID86682709
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Namemethyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@H]4C)n3)c3nccn3n2)c1
InChIInChI=1S/C24H24N6O2/c1-16-6-5-12-29(16)22-10-4-9-21(27-22)26-20-15-19(28-30-13-11-25-23(20)30)17-7-3-8-18(14-17)24(31)32-2/h3-4,7-11,13-16H,5-6,12H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyNKYGSLBBSIZBKZ-MRXNPFEDSA-N
XLogP4.31
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 86682709) is methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@H]4C)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is NKYGSLBBSIZBKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-6-5-12-29(16)22-10-4-9-21(27-22)26-20-15-19(28-30-13-11-25-23(20)30)17-7-3-8-18(14-17)24(31)32-2/h3-4,7-11,13-16H,5-6,12H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 428.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 86682709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).