6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile

C42H46BBrN10O2 — CID 159064126

IUPAC6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
SMILESBrc1cnc2ccnn2c1.N#Cc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N1CCCCC1
InChIInChI=1S/C18H25BN2O2.C18H17N5.C6H4BrN3/c1-17(2)18(3,4)23-19(22-17)14-9-10-16(15(13-14)20-5)21-11-7-6-8-12-21;19-11-15-10-14(4-5-17(15)22-8-2-1-3-9-22)16-12-20-18-6-7-21-23(18)13-16;7-5-3-8-6-1-2-9-10(6)4-5/h9-10,13H,6-8,11-12H2,1-4H3;4-7,10,12-13H,1-3,8-9H2;1-4H
InChIKeyJYVNIUTXJVPSSK-UHFFFAOYSA-N
MW813.61 g/mol
LogP8.28
Rot. Bonds4

About 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile

6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile (PubChem CID 159064126) has the molecular formula C42H46BBrN10O2 and a molecular weight of 813.61 g/mol. Its IUPAC name is 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile.

Molecular Properties

Compound Name6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
PubChem CID159064126
Molecular FormulaC42H46BBrN10O2
Molecular Weight813.61 g/mol
Exact Mass812.31
IUPAC Name6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
SMILESBrc1cnc2ccnn2c1.N#Cc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N1CCCCC1
InChIInChI=1S/C18H25BN2O2.C18H17N5.C6H4BrN3/c1-17(2)18(3,4)23-19(22-17)14-9-10-16(15(13-14)20-5)21-11-7-6-8-12-21;19-11-15-10-14(4-5-17(15)22-8-2-1-3-9-22)16-12-20-18-6-7-21-23(18)13-16;7-5-3-8-6-1-2-9-10(6)4-5/h9-10,13H,6-8,11-12H2,1-4H3;4-7,10,12-13H,1-3,8-9H2;1-4H
InChIKeyJYVNIUTXJVPSSK-UHFFFAOYSA-N
XLogP8.28
TPSA113.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.61
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile with MolForge

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Related Compounds

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
5-(3-Bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
CID 157080130
6-[6-(5-Amino-3-pyridinyl)indazol-1-yl]pyridine-2-carbonitrile;5-bromopyridin-3-amine;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
CID 157146654
6-Bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 157152684
2-Chloropyrimidine-4-carbonitrile;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidine-4-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157213839
tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile
CID 157279006
5-Bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157362618
6-[(5-Bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157451823
5-Bromopyridin-3-amine;5-[1-(4-methylpyrimidin-2-yl)indazol-6-yl]pyridin-3-amine;1-(4-methylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157628847
2-Bromopyrazolo[5,1-a]isoquinoline;carbanide;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,4]triazolo[5,1-a]isoquinoline
CID 157689302
3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157777942
8-Bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-phenyl-8-quinolin-6-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157831061

Frequently Asked Questions

What is the IUPAC name of 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
The IUPAC name of 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile (CID 159064126) is 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile.
What is the SMILES notation for 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
The canonical SMILES for 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile is Brc1cnc2ccnn2c1.N#Cc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N1CCCCC1.
What is the InChIKey of 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
The InChIKey is JYVNIUTXJVPSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2.C18H17N5.C6H4BrN3/c1-17(2)18(3,4)23-19(22-17)14-9-10-16(15(13-14)20-5)21-11-7-6-8-12-21;19-11-15-10-14(4-5-17(15)22-8-2-1-3-9-22)16-12-20-18-6-7-21-23(18)13-16;7-5-3-8-6-1-2-9-10(6)4-5/h9-10,13H,6-8,11-12H2,1-4H3;4-7,10,12-13H,1-3,8-9H2;1-4H.
What are the key properties of 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile has a molecular weight of 813.61 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile is sourced from PubChem (CID 159064126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).