6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate

C35H37BrN8O2 — CID 160784660

IUPAC6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate
SMILESBrc1ccc(-c2cnc3ccnn3c2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cc1
InChIInChI=1S/C23H29N5O2.C12H8BrN3/c1-16-13-26(22(29)30-23(3,4)5)14-17(2)28(16)20-8-6-18(7-9-20)19-12-24-21-10-11-25-27(21)15-19;13-11-3-1-9(2-4-11)10-7-14-12-5-6-15-16(12)8-10/h6-12,15-17H,13-14H2,1-5H3;1-8H/t16-,17+;
InChIKeySBAXHNJUCKWXNB-OKZTUQRJSA-N
MW681.64 g/mol
LogP7.39
Rot. Bonds3

About 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate

6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate (PubChem CID 160784660) has the molecular formula C35H37BrN8O2 and a molecular weight of 681.64 g/mol. Its IUPAC name is 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate
PubChem CID160784660
Molecular FormulaC35H37BrN8O2
Molecular Weight681.64 g/mol
Exact Mass680.22
IUPAC Name6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate
SMILESBrc1ccc(-c2cnc3ccnn3c2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cc1
InChIInChI=1S/C23H29N5O2.C12H8BrN3/c1-16-13-26(22(29)30-23(3,4)5)14-17(2)28(16)20-8-6-18(7-9-20)19-12-24-21-10-11-25-27(21)15-19;13-11-3-1-9(2-4-11)10-7-14-12-5-6-15-16(12)8-10/h6-12,15-17H,13-14H2,1-5H3;1-8H/t16-,17+;
InChIKeySBAXHNJUCKWXNB-OKZTUQRJSA-N
XLogP7.39
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.64
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate with MolForge

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Related Compounds

4-[4-[(4-Bromophenyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011470
Tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57406219
Tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate
CID 127049792
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
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
(S)-5,5-dimethyl-4-phenyl-3-(4-(7-(pyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl)oxazolidin-2-one
CID 89815367
US10023570, Example 650
CID 124199919
US10023570, Example 649
CID 124200498
US10023570, Example 311
CID 124200031
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
Tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 10416080
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
The IUPAC name of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate (CID 160784660) is 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
The canonical SMILES for 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate is Brc1ccc(-c2cnc3ccnn3c2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cc1.
What is the InChIKey of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
The InChIKey is SBAXHNJUCKWXNB-OKZTUQRJSA-N. The full InChI is InChI=1S/C23H29N5O2.C12H8BrN3/c1-16-13-26(22(29)30-23(3,4)5)14-17(2)28(16)20-8-6-18(7-9-20)19-12-24-21-10-11-25-27(21)15-19;13-11-3-1-9(2-4-11)10-7-14-12-5-6-15-16(12)8-10/h6-12,15-17H,13-14H2,1-5H3;1-8H/t16-,17+;.
What are the key properties of 6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
6-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate has a molecular weight of 681.64 g/mol, XLogP of 7.39, 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 (3R,5S)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 160784660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).