5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine

C42H54BBrN10O2 — CID 160939183

IUPAC5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESCC1(C)OB(c2cnc3ccnn3c2)OC1(C)C.C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cn1.C[C@@H]1CCC[C@H](C)N1c1ccc(Br)cn1
InChIInChI=1S/C18H21N5.C12H16BN3O2.C12H17BrN2/c1-13-4-3-5-14(2)23(13)18-7-6-15(10-20-18)16-11-19-17-8-9-21-22(17)12-16;1-11(2)12(3,4)18-13(17-11)9-7-14-10-5-6-15-16(10)8-9;1-9-4-3-5-10(2)15(9)12-7-6-11(13)8-14-12/h6-14H,3-5H2,1-2H3;5-8H,1-4H3;6-10H,3-5H2,1-2H3/t13-,14+;;9-,10+
InChIKeySUGVVYXQXJXYTP-SVZCLRCCSA-N
MW821.68 g/mol
LogP8.20
Rot. Bonds4

About 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine

5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 160939183) has the molecular formula C42H54BBrN10O2 and a molecular weight of 821.68 g/mol. Its IUPAC name is 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID160939183
Molecular FormulaC42H54BBrN10O2
Molecular Weight821.68 g/mol
Exact Mass820.37
IUPAC Name5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESCC1(C)OB(c2cnc3ccnn3c2)OC1(C)C.C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cn1.C[C@@H]1CCC[C@H](C)N1c1ccc(Br)cn1
InChIInChI=1S/C18H21N5.C12H16BN3O2.C12H17BrN2/c1-13-4-3-5-14(2)23(13)18-7-6-15(10-20-18)16-11-19-17-8-9-21-22(17)12-16;1-11(2)12(3,4)18-13(17-11)9-7-14-10-5-6-15-16(10)8-9;1-9-4-3-5-10(2)15(9)12-7-6-11(13)8-14-12/h6-14H,3-5H2,1-2H3;5-8H,1-4H3;6-10H,3-5H2,1-2H3/t13-,14+;;9-,10+
InChIKeySUGVVYXQXJXYTP-SVZCLRCCSA-N
XLogP8.20
TPSA111.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.68
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;5-chloropyrazolo[1,5-a]pyrimidine;5-(2-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 158030714
2-Bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 159002482
8-Bromo-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;carbanide;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 160819800
8-Bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 161140450
7-{[1-(3-bromopyridin-2-yl)-1H-pyrazol-5-yl]methyl}-8-propyl-2-pyrrolidin-1-yl[1,2,4]triazolo[1,5-c]pyrimidine
CID 59646898
bis(N-{[4-(5-bromo-3-pyridyl)-6-cyclopentyl-1-ethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-N,N-diethylethanaminium) sulfate
CID 86602414
3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(1-propan-2-ylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methanamine
CID 90715165
1-[3-(1-Benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,2-bis(pyridin-3-ylmethyl)hydrazine
CID 90932117
1-[(1-Benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine
CID 121339273
2-[3-(8-Cyclohexa-1,3-dien-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyridine
CID 145340547
[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;3-bromo-N-(pyridin-3-ylmethyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethanol;2-(methylamino)pentan-1-ol
CID 145501934
6-Bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate
CID 157067142

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine (CID 160939183) is 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine is CC1(C)OB(c2cnc3ccnn3c2)OC1(C)C.C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cn1.C[C@@H]1CCC[C@H](C)N1c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is SUGVVYXQXJXYTP-SVZCLRCCSA-N. The full InChI is InChI=1S/C18H21N5.C12H16BN3O2.C12H17BrN2/c1-13-4-3-5-14(2)23(13)18-7-6-15(10-20-18)16-11-19-17-8-9-21-22(17)12-16;1-11(2)12(3,4)18-13(17-11)9-7-14-10-5-6-15-16(10)8-9;1-9-4-3-5-10(2)15(9)12-7-6-11(13)8-14-12/h6-14H,3-5H2,1-2H3;5-8H,1-4H3;6-10H,3-5H2,1-2H3/t13-,14+;;9-,10+.
What are the key properties of 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine?
5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 821.68 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine;6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 160939183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).