6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C56H64BClN12O6 — CID 157364250

IUPAC6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)c1C.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C.C[C@H]1CCCN1c1cccc(Nc2cc(Cl)nn3ccnc23)n1
InChIInChI=1S/C25H26N6O2.C16H17ClN6.C15H21BO4/c1-16-7-6-13-30(16)23-11-5-10-22(28-23)27-21-15-20(29-31-14-12-26-24(21)31)18-8-4-9-19(17(18)2)25(32)33-3;1-11-4-3-8-22(11)15-6-2-5-14(20-15)19-12-10-13(17)21-23-9-7-18-16(12)23;1-10-11(13(17)18-6)8-7-9-12(10)16-19-14(2,3)15(4,5)20-16/h4-5,8-12,14-16H,6-7,13H2,1-3H3,(H,27,28);2,5-7,9-11H,3-4,8H2,1H3,(H,19,20);7-9H,1-6H3/t16-;11-;/m00./s1
InChIKeyBIZOBOTZQZACGL-HHLILFFCSA-N
MW1047.47 g/mol
LogP10.21
Rot. Bonds10

About 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 157364250) has the molecular formula C56H64BClN12O6 and a molecular weight of 1047.47 g/mol. Its IUPAC name is 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID157364250
Molecular FormulaC56H64BClN12O6
Molecular Weight1047.47 g/mol
Exact Mass1046.49
IUPAC Name6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)c1C.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C.C[C@H]1CCCN1c1cccc(Nc2cc(Cl)nn3ccnc23)n1
InChIInChI=1S/C25H26N6O2.C16H17ClN6.C15H21BO4/c1-16-7-6-13-30(16)23-11-5-10-22(28-23)27-21-15-20(29-31-14-12-26-24(21)31)18-8-4-9-19(17(18)2)25(32)33-3;1-11-4-3-8-22(11)15-6-2-5-14(20-15)19-12-10-13(17)21-23-9-7-18-16(12)23;1-10-11(13(17)18-6)8-7-9-12(10)16-19-14(2,3)15(4,5)20-16/h4-5,8-12,14-16H,6-7,13H2,1-3H3,(H,27,28);2,5-7,9-11H,3-4,8H2,1H3,(H,19,20);7-9H,1-6H3/t16-;11-;/m00./s1
InChIKeyBIZOBOTZQZACGL-HHLILFFCSA-N
XLogP10.21
TPSA187.76 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.47
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
1-[4-[6-(5-amino-2-methyl-3-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]morpholin-2-yl]propan-1-one;1-[4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)morpholin-2-yl]propan-1-one;N-methyl-4-[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide;6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;3-(trifluoromethyl)benzoic acid
CID 161753570
6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;4-(dimethylamino)-1-[4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-1-one;4-(dimethylamino)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 161902463
(R)-methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridine-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 86682709
(S)-methyl 2-methyl-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 86682715
Methyl 3-(8-(6-(2,5-dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 86682732
3-[[3-(6-amino-2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]amino]-N-benzylpyrazole-1-carboxamide;methyl 4-[[3-[[3-(6-amino-2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]amino]pyrazole-1-carbonyl]amino]benzoate
CID 87151625
Methyl 2-methyl-3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
CID 89522569
Tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 157116867
methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 157485400
2-Chloro-1,1-diethoxyethane;6-chloropyridazin-3-amine;methyl 3-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 3-(6-aminopyridazin-3-yl)benzoate;methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 157508166
6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 157591793

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 157364250) is 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)c1C.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C.C[C@H]1CCCN1c1cccc(Nc2cc(Cl)nn3ccnc23)n1.
What is the InChIKey of 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is BIZOBOTZQZACGL-HHLILFFCSA-N. The full InChI is InChI=1S/C25H26N6O2.C16H17ClN6.C15H21BO4/c1-16-7-6-13-30(16)23-11-5-10-22(28-23)27-21-15-20(29-31-14-12-26-24(21)31)18-8-4-9-19(17(18)2)25(32)33-3;1-11-4-3-8-22(11)15-6-2-5-14(20-15)19-12-10-13(17)21-23-9-7-18-16(12)23;1-10-11(13(17)18-6)8-7-9-12(10)16-19-14(2,3)15(4,5)20-16/h4-5,8-12,14-16H,6-7,13H2,1-3H3,(H,27,28);2,5-7,9-11H,3-4,8H2,1H3,(H,19,20);7-9H,1-6H3/t16-;11-;/m00./s1.
What are the key properties of 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1047.47 g/mol, XLogP of 10.21, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 157364250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).