tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate

C44H51BrN8O4 — CID 159373138

IUPACtert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4ccnn4c3)cc2)CC1
InChIInChI=1S/C22H25BrN4O2.C22H26N4O2/c1-22(2,3)29-21(28)26-10-8-17(9-11-26)15-4-6-16(7-5-15)18-12-24-20-19(23)13-25-27(20)14-18;1-22(2,3)28-21(27)25-12-9-18(10-13-25)16-4-6-17(7-5-16)19-14-23-20-8-11-24-26(20)15-19/h4-7,12-14,17H,8-11H2,1-3H3;4-8,11,14-15,18H,9-10,12-13H2,1-3H3
InChIKeyLJZKEWAHWICDBA-UHFFFAOYSA-N
MW835.85 g/mol
LogP9.78
Rot. Bonds4

About tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate

tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate (PubChem CID 159373138) has the molecular formula C44H51BrN8O4 and a molecular weight of 835.85 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
PubChem CID159373138
Molecular FormulaC44H51BrN8O4
Molecular Weight835.85 g/mol
Exact Mass834.32
IUPAC Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4ccnn4c3)cc2)CC1
InChIInChI=1S/C22H25BrN4O2.C22H26N4O2/c1-22(2,3)29-21(28)26-10-8-17(9-11-26)15-4-6-16(7-5-15)18-12-24-20-19(23)13-25-27(20)14-18;1-22(2,3)28-21(27)25-12-9-18(10-13-25)16-4-6-17(7-5-16)19-14-23-20-8-11-24-26(20)15-19/h4-7,12-14,17H,8-11H2,1-3H3;4-8,11,14-15,18H,9-10,12-13H2,1-3H3
InChIKeyLJZKEWAHWICDBA-UHFFFAOYSA-N
XLogP9.78
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.85
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 3-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
CID 158159281
tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate
CID 157164582
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylpiperazin-1-yl)piperidine-1-carboxylate
CID 159155234
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidine-1-carboxylate
CID 168797719
3-bromo-6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 159614326
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
CID 118670163
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 158839883
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate (CID 159373138) is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4ccnn4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate?
The InChIKey is LJZKEWAHWICDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2.C22H26N4O2/c1-22(2,3)29-21(28)26-10-8-17(9-11-26)15-4-6-16(7-5-15)18-12-24-20-19(23)13-25-27(20)14-18;1-22(2,3)28-21(27)25-12-9-18(10-13-25)16-4-6-17(7-5-16)19-14-23-20-8-11-24-26(20)15-19/h4-7,12-14,17H,8-11H2,1-3H3;4-8,11,14-15,18H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate?
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate has a molecular weight of 835.85 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 159373138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).