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

C60H72BClN12O6 — CID 158032056

IUPACN-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(C)(C)C1CCN(c2cccc(Nc3cc(Cl)nn4ccnc34)n2)C1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C(C)(C)C)C4)n3)c3nccn3n2)c1.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C27H30N6O2.C19H23ClN6.C14H19BO4/c1-27(2,3)20-11-13-32(17-20)24-10-6-9-23(30-24)29-22-16-21(31-33-14-12-28-25(22)33)18-7-5-8-19(15-18)26(34)35-4;1-19(2,3)13-7-9-25(12-13)17-6-4-5-16(23-17)22-14-11-15(20)24-26-10-8-21-18(14)26;1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h5-10,12,14-16,20H,11,13,17H2,1-4H3,(H,29,30);4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23);6-9H,1-5H3
InChIKeyFHHKQBFTGIFKQV-UHFFFAOYSA-N
MW1103.58 g/mol
LogP11.36
Rot. Bonds10

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

N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 158032056) has the molecular formula C60H72BClN12O6 and a molecular weight of 1103.58 g/mol. Its IUPAC name is N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound NameN-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID158032056
Molecular FormulaC60H72BClN12O6
Molecular Weight1103.58 g/mol
Exact Mass1102.55
IUPAC NameN-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(C)(C)C1CCN(c2cccc(Nc3cc(Cl)nn4ccnc34)n2)C1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C(C)(C)C)C4)n3)c3nccn3n2)c1.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C27H30N6O2.C19H23ClN6.C14H19BO4/c1-27(2,3)20-11-13-32(17-20)24-10-6-9-23(30-24)29-22-16-21(31-33-14-12-28-25(22)33)18-7-5-8-19(15-18)26(34)35-4;1-19(2,3)13-7-9-25(12-13)17-6-4-5-16(23-17)22-14-11-15(20)24-26-10-8-21-18(14)26;1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h5-10,12,14-16,20H,11,13,17H2,1-4H3,(H,29,30);4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23);6-9H,1-5H3
InChIKeyFHHKQBFTGIFKQV-UHFFFAOYSA-N
XLogP11.36
TPSA187.76 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.58
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;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-(3-tert-butylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71526355
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
Methyl 3-(8-(6-(3-aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 86682713
Methyl 3-(8-(6-(3,5-dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate hydrochloride
CID 86682722
Methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
CID 86682723
Methyl 3-(8-(6-(3,3-dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 86682731
Methyl 3-(8-(6-(4,4-dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 86682733
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 3-[8-[[6-(3-tert-butyl-1-methylpyrrolidin-1-ium-1-yl)-2-pyridinyl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]benzoate
CID 145570642
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 158032056) is N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC(C)(C)C1CCN(c2cccc(Nc3cc(Cl)nn4ccnc34)n2)C1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C(C)(C)C)C4)n3)c3nccn3n2)c1.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is FHHKQBFTGIFKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.C19H23ClN6.C14H19BO4/c1-27(2,3)20-11-13-32(17-20)24-10-6-9-23(30-24)29-22-16-21(31-33-14-12-28-25(22)33)18-7-5-8-19(15-18)26(34)35-4;1-19(2,3)13-7-9-25(12-13)17-6-4-5-16(23-17)22-14-11-15(20)24-26-10-8-21-18(14)26;1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h5-10,12,14-16,20H,11,13,17H2,1-4H3,(H,29,30);4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23);6-9H,1-5H3.
What are the key properties of N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1103.58 g/mol, XLogP of 11.36, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 158032056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).