2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile

C15H17I2N5O — CID 163658982

IUPAC2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile
SMILESC[C@@H]1COCCN1c1cc(C(C)(C)C#N)c2c(I)nc(I)n2n1
InChIInChI=1S/C15H17I2N5O/c1-9-7-23-5-4-21(9)11-6-10(15(2,3)8-18)12-13(16)19-14(17)22(12)20-11/h6,9H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyISSQHRHHXIPTIR-SECBINFHSA-N
MW537.14 g/mol
LogP2.96
Rot. Bonds2

About 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile

2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile (PubChem CID 163658982) has the molecular formula C15H17I2N5O and a molecular weight of 537.14 g/mol. Its IUPAC name is 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile
PubChem CID163658982
Molecular FormulaC15H17I2N5O
Molecular Weight537.14 g/mol
Exact Mass536.95
IUPAC Name2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile
SMILESC[C@@H]1COCCN1c1cc(C(C)(C)C#N)c2c(I)nc(I)n2n1
InChIInChI=1S/C15H17I2N5O/c1-9-7-23-5-4-21(9)11-6-10(15(2,3)8-18)12-13(16)19-14(17)22(12)20-11/h6,9H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyISSQHRHHXIPTIR-SECBINFHSA-N
XLogP2.96
TPSA66.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile
CID 175565507
2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
2-methyl-2-[2-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 166928099
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502
2-tert-butyl-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine
CID 80966887
4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methylmorpholine
CID 133489518
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
2-[4-chloro-6-(3-methylmorpholin-4-yl)-2-pyridinyl]propan-2-ol
CID 166983217
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
CID 174232029
4-(6-chloropyrazin-2-yl)-3-methylmorpholine
CID 61360365

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile (CID 163658982) is 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile is C[C@@H]1COCCN1c1cc(C(C)(C)C#N)c2c(I)nc(I)n2n1.
What is the InChIKey of 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile?
The InChIKey is ISSQHRHHXIPTIR-SECBINFHSA-N. The full InChI is InChI=1S/C15H17I2N5O/c1-9-7-23-5-4-21(9)11-6-10(15(2,3)8-18)12-13(16)19-14(17)22(12)20-11/h6,9H,4-5,7H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile?
2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile has a molecular weight of 537.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-diiodo-2-[(3R)-3-methylmorpholin-4-yl]imidazo[1,5-b]pyridazin-4-yl]-2-methylpropanenitrile is sourced from PubChem (CID 163658982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).