tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane

C57H53BrN12O4Sn — CID 158662303

IUPACtert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane
SMILESCC(C)(C)OC(=O)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4ccccc34)cnc21.CC(C)(C)OC(=O)n1nc(-c2nc3ccccc3[nH]2)c2cc(Br)cnc21.C[Sn](C)(C)c1cncc2ccccc12
InChIInChI=1S/C27H22N6O2.C18H16BrN5O2.C9H6N.3CH3.Sn/c1-27(2,3)35-26(34)33-25-19(23(32-33)24-30-21-10-6-7-11-22(21)31-24)12-17(14-29-25)20-15-28-13-16-8-4-5-9-18(16)20;1-18(2,3)26-17(25)24-16-11(8-10(19)9-20-16)14(23-24)15-21-12-6-4-5-7-13(12)22-15;1-2-4-9-7-10-6-5-8(9)3-1;;;;/h4-15H,1-3H3,(H,30,31);4-9H,1-3H3,(H,21,22);1-4,6-7H;3*1H3;
InChIKeyICXGIZMNRFJSRA-UHFFFAOYSA-N
MW1168.75 g/mol
LogP13.27
Rot. Bonds4

About tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane

tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane (PubChem CID 158662303) has the molecular formula C57H53BrN12O4Sn and a molecular weight of 1168.75 g/mol. Its IUPAC name is tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane.

Molecular Properties

Compound Nametert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane
PubChem CID158662303
Molecular FormulaC57H53BrN12O4Sn
Molecular Weight1168.75 g/mol
Exact Mass1168.25
IUPAC Nametert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane
SMILESCC(C)(C)OC(=O)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4ccccc34)cnc21.CC(C)(C)OC(=O)n1nc(-c2nc3ccccc3[nH]2)c2cc(Br)cnc21.C[Sn](C)(C)c1cncc2ccccc12
InChIInChI=1S/C27H22N6O2.C18H16BrN5O2.C9H6N.3CH3.Sn/c1-27(2,3)35-26(34)33-25-19(23(32-33)24-30-21-10-6-7-11-22(21)31-24)12-17(14-29-25)20-15-28-13-16-8-4-5-9-18(16)20;1-18(2,3)26-17(25)24-16-11(8-10(19)9-20-16)14(23-24)15-21-12-6-4-5-7-13(12)22-15;1-2-4-9-7-10-6-5-8(9)3-1;;;;/h4-15H,1-3H3,(H,30,31);4-9H,1-3H3,(H,21,22);1-4,6-7H;3*1H3;
InChIKeyICXGIZMNRFJSRA-UHFFFAOYSA-N
XLogP13.27
TPSA197.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.75
LogP ≤ 513.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane with MolForge

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Related Compounds

[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl] N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 118290029
tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate
CID 136162850
1h-Pyrazolo[3,4-b]pyridine-1-carboxylic acid,3-(1h-benzimidazol-2-yl)-5-bromo-,1,1-dimethylethyl ester
CID 136162860
tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate
CID 139569361
3-(1H-benzimidazol-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;ethane
CID 145664988
tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;6-[[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 157503355
6-Bromo-5-pyrrolidin-3-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
CID 157760518
3-(1H-benzimidazol-2-yl)-5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide;methane
CID 157825861
tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[3-bromo-7-[4-imidazol-1-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 157921513
1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158402988
N-[[2-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]-N-ethylethanamine;N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;4-[3-[4-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
CID 158507895
tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(4-amino-1-ethyl-7-pyrazol-1-ylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;1-ethyl-2-(methylaminomethyl)-7-pyrazol-1-ylimidazo[4,5-c]quinolin-4-amine;1H-pyrazole;trans-(1S,2S)-cyclohexane-1,2-diamine
CID 158846654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane?
The IUPAC name of tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane (CID 158662303) is tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane.
What is the SMILES notation for tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane?
The canonical SMILES for tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane is CC(C)(C)OC(=O)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4ccccc34)cnc21.CC(C)(C)OC(=O)n1nc(-c2nc3ccccc3[nH]2)c2cc(Br)cnc21.C[Sn](C)(C)c1cncc2ccccc12.
What is the InChIKey of tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane?
The InChIKey is ICXGIZMNRFJSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2.C18H16BrN5O2.C9H6N.3CH3.Sn/c1-27(2,3)35-26(34)33-25-19(23(32-33)24-30-21-10-6-7-11-22(21)31-24)12-17(14-29-25)20-15-28-13-16-8-4-5-9-18(16)20;1-18(2,3)26-17(25)24-16-11(8-10(19)9-20-16)14(23-24)15-21-12-6-4-5-7-13(12)22-15;1-2-4-9-7-10-6-5-8(9)3-1;;;;/h4-15H,1-3H3,(H,30,31);4-9H,1-3H3,(H,21,22);1-4,6-7H;3*1H3;.
What are the key properties of tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane?
tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane has a molecular weight of 1168.75 g/mol, XLogP of 13.27, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-benzimidazol-2-yl)-5-bromopyrazolo[5,4-b]pyridine-1-carboxylate;tert-butyl 3-(1H-benzimidazol-2-yl)-5-isoquinolin-4-ylpyrazolo[5,4-b]pyridine-1-carboxylate;isoquinolin-4-yl(trimethyl)stannane is sourced from PubChem (CID 158662303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).