3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine

C38H39Br2N7O4 — CID 157259143

IUPAC3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESBrc1cnn2cc(-c3ccc(OC4(CN5CCCCC5)COC4)cc3)cnc12.CCC1(Oc2ccc(-c3cnc4c(Br)cnn4c3)cc2)COC1
InChIInChI=1S/C21H23BrN4O2.C17H16BrN3O2/c22-19-11-24-26-12-17(10-23-20(19)26)16-4-6-18(7-5-16)28-21(14-27-15-21)13-25-8-2-1-3-9-25;1-2-17(10-22-11-17)23-14-5-3-12(4-6-14)13-7-19-16-15(18)8-20-21(16)9-13/h4-7,10-12H,1-3,8-9,13-15H2;3-9H,2,10-11H2,1H3
InChIKeyAXGFZQHUETYXCV-UHFFFAOYSA-N
MW817.58 g/mol
LogP7.51
Rot. Bonds9

About 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine

3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 157259143) has the molecular formula C38H39Br2N7O4 and a molecular weight of 817.58 g/mol. Its IUPAC name is 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID157259143
Molecular FormulaC38H39Br2N7O4
Molecular Weight817.58 g/mol
Exact Mass815.14
IUPAC Name3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESBrc1cnn2cc(-c3ccc(OC4(CN5CCCCC5)COC4)cc3)cnc12.CCC1(Oc2ccc(-c3cnc4c(Br)cnn4c3)cc2)COC1
InChIInChI=1S/C21H23BrN4O2.C17H16BrN3O2/c22-19-11-24-26-12-17(10-23-20(19)26)16-4-6-18(7-5-16)28-21(14-27-15-21)13-25-8-2-1-3-9-25;1-2-17(10-22-11-17)23-14-5-3-12(4-6-14)13-7-19-16-15(18)8-20-21(16)9-13/h4-7,10-12H,1-3,8-9,13-15H2;3-9H,2,10-11H2,1H3
InChIKeyAXGFZQHUETYXCV-UHFFFAOYSA-N
XLogP7.51
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.58
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214312
CID 162309407
CID 162309407
4-[2-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 52944688
3-bromo-6-[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 118665090
4-[6-[4-[1-(piperidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
CID 130214323
3-bromo-6-[4-(1-methylcyclopropyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 130214283
3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 158044709
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
6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane
CID 145001645
2,2,2-trifluoro-1-[4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine
CID 118664716
azane;2-methyl-5-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 161049684
tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
CID 118670163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (CID 157259143) is 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is Brc1cnn2cc(-c3ccc(OC4(CN5CCCCC5)COC4)cc3)cnc12.CCC1(Oc2ccc(-c3cnc4c(Br)cnn4c3)cc2)COC1.
What is the InChIKey of 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is AXGFZQHUETYXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2.C17H16BrN3O2/c22-19-11-24-26-12-17(10-23-20(19)26)16-4-6-18(7-5-16)28-21(14-27-15-21)13-25-8-2-1-3-9-25;1-2-17(10-22-11-17)23-14-5-3-12(4-6-14)13-7-19-16-15(18)8-20-21(16)9-13/h4-7,10-12H,1-3,8-9,13-15H2;3-9H,2,10-11H2,1H3.
What are the key properties of 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 817.58 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[4-(3-ethyloxetan-3-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidine;3-bromo-6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 157259143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).