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8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

C21H18ClN5O2 — CID 157034675

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccccc3Cl)c3nccn3n2)c(OC)n1
InChIInChI=1S/C21H18ClN5O2/c1-28-20-16(11-24-21(25-20)29-2)18-10-15(19-23-7-8-27(19)26-18)14-9-13(14)12-5-3-4-6-17(12)22/h3-8,10-11,13-14H,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyGFOGTVCZJLVUHB-KGLIPLIRSA-N
MW407.86 g/mol
LogP4.13
Rot. Bonds5

About 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (PubChem CID 157034675) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
PubChem CID157034675
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccccc3Cl)c3nccn3n2)c(OC)n1
InChIInChI=1S/C21H18ClN5O2/c1-28-20-16(11-24-21(25-20)29-2)18-10-15(19-23-7-8-27(19)26-18)14-9-13(14)12-5-3-4-6-17(12)22/h3-8,10-11,13-14H,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyGFOGTVCZJLVUHB-KGLIPLIRSA-N
XLogP4.13
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The IUPAC name of 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (CID 157034675) is 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccccc3Cl)c3nccn3n2)c(OC)n1.
What is the InChIKey of 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The InChIKey is GFOGTVCZJLVUHB-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-28-20-16(11-24-21(25-20)29-2)18-10-15(19-23-7-8-27(19)26-18)14-9-13(14)12-5-3-4-6-17(12)22/h3-8,10-11,13-14H,9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine has a molecular weight of 407.86 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 157034675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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