6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile

C21H17N7O2 — CID 157034029

IUPAC6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(C#N)cn3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C21H17N7O2/c1-29-20-16(11-25-21(26-20)30-2)18-8-15(19-23-5-6-28(19)27-18)13-7-14(13)17-4-3-12(9-22)10-24-17/h3-6,8,10-11,13-14H,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyLAGLSWFATNJDRE-KBPBESRZSA-N
MW399.41 g/mol
LogP2.74
Rot. Bonds5

About 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile

6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile (PubChem CID 157034029) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile
PubChem CID157034029
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(C#N)cn3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C21H17N7O2/c1-29-20-16(11-25-21(26-20)30-2)18-8-15(19-23-5-6-28(19)27-18)13-7-14(13)17-4-3-12(9-22)10-24-17/h3-6,8,10-11,13-14H,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyLAGLSWFATNJDRE-KBPBESRZSA-N
XLogP2.74
TPSA111.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S)-2-(2-methoxyphenyl)cyclopropyl]imidazo[1,2-b]pyridazine
CID 166827416
8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157034675
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]imidazo[1,2-b]pyridazine
CID 157034385
4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]quinoline
CID 157032355
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157033180
8-[(1S,2S)-2-[4-(2,2-difluoroethoxy)phenyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033991
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-[1-(trifluoromethyl)pyrazol-4-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157034073
trans-ethyl (1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropane-1-carboxylate
CID 157034828
7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline
CID 157032197
7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline
CID 157034213
6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline
CID 157033656
7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
CID 157034538

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile (CID 157034029) is 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(C#N)cn3)c3nccn3n2)c(OC)n1.
What is the InChIKey of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile?
The InChIKey is LAGLSWFATNJDRE-KBPBESRZSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-29-20-16(11-25-21(26-20)30-2)18-8-15(19-23-5-6-28(19)27-18)13-7-14(13)17-4-3-12(9-22)10-24-17/h3-6,8,10-11,13-14H,7H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile?
6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile has a molecular weight of 399.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]pyridine-3-carbonitrile is sourced from PubChem (CID 157034029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).