3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine

C24H22ClN7O — CID 155540070

IUPAC3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine
SMILESClc1cc(NC2CCOCC2)c2ncc(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)n2n1
InChIInChI=1S/C24H22ClN7O/c25-22-13-20(27-17-8-10-33-11-9-17)23-26-14-21(32(23)31-22)15-6-7-18-19(12-15)30-24(29-18)28-16-4-2-1-3-5-16/h1-7,12-14,17,27H,8-11H2,(H2,28,29,30)
InChIKeyTWUAZGWGHKZNTE-UHFFFAOYSA-N
MW459.94 g/mol
LogP5.26
Rot. Bonds5

About 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine

3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine (PubChem CID 155540070) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine
PubChem CID155540070
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC Name3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine
SMILESClc1cc(NC2CCOCC2)c2ncc(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)n2n1
InChIInChI=1S/C24H22ClN7O/c25-22-13-20(27-17-8-10-33-11-9-17)23-26-14-21(32(23)31-22)15-6-7-18-19(12-15)30-24(29-18)28-16-4-2-1-3-5-16/h1-7,12-14,17,27H,8-11H2,(H2,28,29,30)
InChIKeyTWUAZGWGHKZNTE-UHFFFAOYSA-N
XLogP5.26
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-(2-chlorobenzyl)-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24180536
3-(3-chlorophenyl)-N-(tetrahydro-2H-pyran-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 6419807
3-(2-benzyl-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218685
2-(3,7-dimethylquinoxalin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 155518454
2-(3,6-dimethylquinoxalin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 155520790
3-(2-(2,6-dichlorobenzyl)-1H-benzo[d]imidazol-5-yl)-1-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23729342
1-((1r,4r)-4-morpholinocyclohexyl)-3-(2-phenyl-1H-benzo[d]imidazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44441698
1-((1r,4r)-4-morpholinocyclohexyl)-3-(2-phenethyl-1H-benzo[d]imidazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44441699
3-(2-(2-fluorobenzyl)-1H-benzo[d]imidazol-5-yl)-1-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44441702
3-(2-(3-chlorobenzyl)-1H-benzo[d]imidazol-5-yl)-1-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44441707
3-[2-(3-methyl-benzyl)-1H-benzoimidazol-5-yl]-1-(4-morpholin-4-yl-cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 44441709
3-(2-(3-fluorobenzyl)-1H-benzo[d]imidazol-5-yl)-1-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44441711

Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine (CID 155540070) is 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine is Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)n2n1.
What is the InChIKey of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is TWUAZGWGHKZNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c25-22-13-20(27-17-8-10-33-11-9-17)23-26-14-21(32(23)31-22)15-6-7-18-19(12-15)30-24(29-18)28-16-4-2-1-3-5-16/h1-7,12-14,17,27H,8-11H2,(H2,28,29,30).
What are the key properties of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine?
3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 459.94 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 155540070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).