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

C40H59BrN12O4 — CID 159155234

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(c3cnc4c(Br)cnn4c3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(c3cnc4ccnn4c3)CC2)CC1
InChIInChI=1S/C20H29BrN6O2.C20H30N6O2/c1-20(2,3)29-19(28)26-6-4-15(5-7-26)24-8-10-25(11-9-24)16-12-22-18-17(21)13-23-27(18)14-16;1-20(2,3)28-19(27)25-8-5-16(6-9-25)23-10-12-24(13-11-23)17-14-21-18-4-7-22-26(18)15-17/h12-15H,4-11H2,1-3H3;4,7,14-16H,5-6,8-13H2,1-3H3
InChIKeyKJUPYYXZPWQUHX-UHFFFAOYSA-N
MW851.90 g/mol
LogP5.26
Rot. Bonds4

About 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

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 (PubChem CID 159155234) has the molecular formula C40H59BrN12O4 and a molecular weight of 851.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159155234
Molecular FormulaC40H59BrN12O4
Molecular Weight851.90 g/mol
Exact Mass850.40
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(c3cnc4c(Br)cnn4c3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(c3cnc4ccnn4c3)CC2)CC1
InChIInChI=1S/C20H29BrN6O2.C20H30N6O2/c1-20(2,3)29-19(28)26-6-4-15(5-7-26)24-8-10-25(11-9-24)16-12-22-18-17(21)13-23-27(18)14-16;1-20(2,3)28-19(27)25-8-5-16(6-9-25)23-10-12-24(13-11-23)17-14-21-18-4-7-22-26(18)15-17/h12-15H,4-11H2,1-3H3;4,7,14-16H,5-6,8-13H2,1-3H3
InChIKeyKJUPYYXZPWQUHX-UHFFFAOYSA-N
XLogP5.26
TPSA132.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.90
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Launch Full Analysis

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 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-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
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-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidine-1-carboxylate
CID 168797719
tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(N2CCN(c3cnc4c(Br)cnn4c3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(c3cnc4ccnn4c3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is KJUPYYXZPWQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN6O2.C20H30N6O2/c1-20(2,3)29-19(28)26-6-4-15(5-7-26)24-8-10-25(11-9-24)16-12-22-18-17(21)13-23-27(18)14-16;1-20(2,3)28-19(27)25-8-5-16(6-9-25)23-10-12-24(13-11-23)17-14-21-18-4-7-22-26(18)15-17/h12-15H,4-11H2,1-3H3;4,7,14-16H,5-6,8-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 851.90 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159155234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).