tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine

C48H52BrF3N10O4S — CID 159564833

IUPACtert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)cnn3c2)cc1
InChIInChI=1S/C25H24F3N5O2S.C23H28BrN5O2/c1-16-11-29-12-17(2)33(16)21-7-3-18(4-8-21)20-13-30-24-23(14-31-32(24)15-20)19-5-9-22(10-6-19)36(34,35)25(26,27)28;1-15-12-27(22(30)31-23(3,4)5)13-16(2)29(15)19-8-6-17(7-9-19)18-10-25-21-20(24)11-26-28(21)14-18/h3-10,13-17,29H,11-12H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t16-,17+;15-,16+
InChIKeyMHBJOSMEPNINQV-ATNWJTOTSA-N
MW1001.97 g/mol
LogP9.54
Rot. Bonds6

About tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine

tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 159564833) has the molecular formula C48H52BrF3N10O4S and a molecular weight of 1001.97 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID159564833
Molecular FormulaC48H52BrF3N10O4S
Molecular Weight1001.97 g/mol
Exact Mass1000.30
IUPAC Nametert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)cnn3c2)cc1
InChIInChI=1S/C25H24F3N5O2S.C23H28BrN5O2/c1-16-11-29-12-17(2)33(16)21-7-3-18(4-8-21)20-13-30-24-23(14-31-32(24)15-20)19-5-9-22(10-6-19)36(34,35)25(26,27)28;1-15-12-27(22(30)31-23(3,4)5)13-16(2)29(15)19-8-6-17(7-9-19)18-10-25-21-20(24)11-26-28(21)14-18/h3-10,13-17,29H,11-12H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t16-,17+;15-,16+
InChIKeyMHBJOSMEPNINQV-ATNWJTOTSA-N
XLogP9.54
TPSA142.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.97
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

4-{4-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-pyrazol-1-yl}-piperidin-1-carboxylic acid tert-butyl ester
CID 67481384
4-{3-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 59612415
tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 66729473
1,2-Bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
CID 87416639
1,2-Bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87577819
tert-butyl 4-(5-(3-(1-(3,5-difluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazine-1-carboxylate
CID 90030038
tert-butyl 4-((3-(3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)amino)piperidine-1-carboxylate
CID 90030387
tert-butyl 4-(6-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)piperazine-1-carboxylate
CID 90030461
tert-butyl 4-(3-(3-(1-(3-fluorobenzyl)-3-methyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperazine-1-carboxylate
CID 90030525
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methylphenyl)piperazine-1-carboxylate
CID 90030526
tert-butyl 4-(4-(3-(1-(3,5-difluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperazine-1-carboxylate
CID 90030689
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperazine-1-carboxylate
CID 90030697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 159564833) is tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)cnn3c2)cc1.
What is the InChIKey of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is MHBJOSMEPNINQV-ATNWJTOTSA-N. The full InChI is InChI=1S/C25H24F3N5O2S.C23H28BrN5O2/c1-16-11-29-12-17(2)33(16)21-7-3-18(4-8-21)20-13-30-24-23(14-31-32(24)15-20)19-5-9-22(10-6-19)36(34,35)25(26,27)28;1-15-12-27(22(30)31-23(3,4)5)13-16(2)29(15)19-8-6-17(7-9-19)18-10-25-21-20(24)11-26-28(21)14-18/h3-10,13-17,29H,11-12H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t16-,17+;15-,16+.
What are the key properties of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine?
tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 1001.97 g/mol, XLogP of 9.54, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 159564833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).