6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C34H33BrN8O2 — CID 157070768

IUPAC6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESBrc1ccc(-c2cnc3ccnn3c2)cc1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3ccnn3c2)cc1
InChIInChI=1S/C22H25N5O2.C12H8BrN3/c1-22(2,3)29-21(28)26-14-18-10-19(26)13-25(18)17-6-4-15(5-7-17)16-11-23-20-8-9-24-27(20)12-16;13-11-3-1-9(2-4-11)10-7-14-12-5-6-15-16(12)8-10/h4-9,11-12,18-19H,10,13-14H2,1-3H3;1-8H/t18-,19-;/m0./s1
InChIKeyACKDGNVPZMUUCS-HLRBRJAUSA-N
MW665.60 g/mol
LogP6.75
Rot. Bonds3

About 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 157070768) has the molecular formula C34H33BrN8O2 and a molecular weight of 665.60 g/mol. Its IUPAC name is 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID157070768
Molecular FormulaC34H33BrN8O2
Molecular Weight665.60 g/mol
Exact Mass664.19
IUPAC Name6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESBrc1ccc(-c2cnc3ccnn3c2)cc1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3ccnn3c2)cc1
InChIInChI=1S/C22H25N5O2.C12H8BrN3/c1-22(2,3)29-21(28)26-14-18-10-19(26)13-25(18)17-6-4-15(5-7-17)16-11-23-20-8-9-24-27(20)12-16;13-11-3-1-9(2-4-11)10-7-14-12-5-6-15-16(12)8-10/h4-9,11-12,18-19H,10,13-14H2,1-3H3;1-8H/t18-,19-;/m0./s1
InChIKeyACKDGNVPZMUUCS-HLRBRJAUSA-N
XLogP6.75
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
US10023570, Example 649
CID 124200498
Tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 10323750
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 49836426
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177935
tert-butyl (1R,4R)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177941
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177978
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177990
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}-2,5-diaza-bicyclo[2.2.1]-heptane-2-carboxylic acid tert-butyl ester
CID 66877636

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 157070768) is 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Brc1ccc(-c2cnc3ccnn3c2)cc1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3ccnn3c2)cc1.
What is the InChIKey of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ACKDGNVPZMUUCS-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H25N5O2.C12H8BrN3/c1-22(2,3)29-21(28)26-14-18-10-19(26)13-25(18)17-6-4-15(5-7-17)16-11-23-20-8-9-24-27(20)12-16;13-11-3-1-9(2-4-11)10-7-14-12-5-6-15-16(12)8-10/h4-9,11-12,18-19H,10,13-14H2,1-3H3;1-8H/t18-,19-;/m0./s1.
What are the key properties of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 665.60 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (1S,4S)-5-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 157070768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).