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

C44H51BrN8O4 — CID 158159281

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)C1.CC(C)(C)OC(=O)N1CCCC(c2ccc(-c3cnc4ccnn4c3)cc2)C1
InChIInChI=1S/C22H25BrN4O2.C22H26N4O2/c1-22(2,3)29-21(28)26-10-4-5-17(13-26)15-6-8-16(9-7-15)18-11-24-20-19(23)12-25-27(20)14-18;1-22(2,3)28-21(27)25-12-4-5-18(14-25)16-6-8-17(9-7-16)19-13-23-20-10-11-24-26(20)15-19/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3;6-11,13,15,18H,4-5,12,14H2,1-3H3
InChIKeyFWBNMOKGVSPMLT-UHFFFAOYSA-N
MW835.85 g/mol
LogP9.78
Rot. Bonds4

About 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

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 (PubChem CID 158159281) has the molecular formula C44H51BrN8O4 and a molecular weight of 835.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158159281
Molecular FormulaC44H51BrN8O4
Molecular Weight835.85 g/mol
Exact Mass834.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)C1.CC(C)(C)OC(=O)N1CCCC(c2ccc(-c3cnc4ccnn4c3)cc2)C1
InChIInChI=1S/C22H25BrN4O2.C22H26N4O2/c1-22(2,3)29-21(28)26-10-4-5-17(13-26)15-6-8-16(9-7-15)18-11-24-20-19(23)12-25-27(20)14-18;1-22(2,3)28-21(27)25-12-4-5-18(14-25)16-6-8-17(9-7-16)19-13-23-20-10-11-24-26(20)15-19/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3;6-11,13,15,18H,4-5,12,14H2,1-3H3
InChIKeyFWBNMOKGVSPMLT-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 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 with MolForge

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Related Compounds

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
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 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-1-carboxylate
CID 139481930
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
CID 118670163
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)C1.CC(C)(C)OC(=O)N1CCCC(c2ccc(-c3cnc4ccnn4c3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is FWBNMOKGVSPMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2.C22H26N4O2/c1-22(2,3)29-21(28)26-10-4-5-17(13-26)15-6-8-16(9-7-15)18-11-24-20-19(23)12-25-27(20)14-18;1-22(2,3)28-21(27)25-12-4-5-18(14-25)16-6-8-17(9-7-16)19-13-23-20-10-11-24-26(20)15-19/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3;6-11,13,15,18H,4-5,12,14H2,1-3H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 158159281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).