2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol

C22H27ClN4O — CID 71235272

IUPAC2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(CNc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIInChI=1S/C22H27ClN4O/c1-22(2,28)17-8-6-15(7-9-17)13-24-20-10-11-21-25-14-19(27(21)26-20)16-4-3-5-18(23)12-16/h3-5,10-12,14-15,17,28H,6-9,13H2,1-2H3,(H,24,26)
InChIKeyZKHWGHPDKGOPPR-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.04
Rot. Bonds5

About 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol

2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol (PubChem CID 71235272) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol
PubChem CID71235272
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(CNc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIInChI=1S/C22H27ClN4O/c1-22(2,28)17-8-6-15(7-9-17)13-24-20-10-11-21-25-14-19(27(21)26-20)16-4-3-5-18(23)12-16/h3-5,10-12,14-15,17,28H,6-9,13H2,1-2H3,(H,24,26)
InChIKeyZKHWGHPDKGOPPR-UHFFFAOYSA-N
XLogP5.04
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol (CID 71235272) is 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(CNc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1.
What is the InChIKey of 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol?
The InChIKey is ZKHWGHPDKGOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-22(2,28)17-8-6-15(7-9-17)13-24-20-10-11-21-25-14-19(27(21)26-20)16-4-3-5-18(23)12-16/h3-5,10-12,14-15,17,28H,6-9,13H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol?
2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol has a molecular weight of 398.94 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclohexyl]propan-2-ol is sourced from PubChem (CID 71235272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).