tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate

C46H57BrN10O4 — CID 161075766

IUPACtert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cc1
InChIInChI=1S/C23H28BrN5O2.C23H29N5O2/c1-15-12-27(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;1-16-13-26(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/h6-11,14-16H,12-13H2,1-5H3;6-12,15-17H,13-14H2,1-5H3/t15-,16+;16-,17+
InChIKeyUFGDLKIUTWAKKA-POANLTTQSA-N
MW893.93 g/mol
LogP9.22
Rot. Bonds4

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

tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate (PubChem CID 161075766) has the molecular formula C46H57BrN10O4 and a molecular weight of 893.93 g/mol. Its IUPAC name is tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate
PubChem CID161075766
Molecular FormulaC46H57BrN10O4
Molecular Weight893.93 g/mol
Exact Mass892.37
IUPAC Nametert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cc1
InChIInChI=1S/C23H28BrN5O2.C23H29N5O2/c1-15-12-27(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;1-16-13-26(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/h6-11,14-16H,12-13H2,1-5H3;6-12,15-17H,13-14H2,1-5H3/t15-,16+;16-,17+
InChIKeyUFGDLKIUTWAKKA-POANLTTQSA-N
XLogP9.22
TPSA125.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.93
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641
Wye-687
CID 25229450
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-pyridin-3-ylurea
CID 25195682
4-(4-morpholino-6-(4-(3-(4-(2-(pyrrolidin-1-yl)ethyl)phenyl)ureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605246
methyl 4-(6-(4-(3-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)ureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605247
methyl 4-(4-morpholino-6-(4-(3-(4-(2-morpholinoethyl)phenyl)ureido)phenyl)-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605248
methyl 4-(4-(2-methylmorpholino)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605791
(S)-ethyl 4-(4-(3-methylmorpholino)-6-(4-(3-pyridin-4-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44606303
(R)-ethyl 4-(4-(3-methylmorpholino)-6-(4-(3-pyridin-4-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44606644
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate (CID 161075766) is tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3ccnn3c2)cc1.
What is the InChIKey of tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
The InChIKey is UFGDLKIUTWAKKA-POANLTTQSA-N. The full InChI is InChI=1S/C23H28BrN5O2.C23H29N5O2/c1-15-12-27(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;1-16-13-26(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/h6-11,14-16H,12-13H2,1-5H3;6-12,15-17H,13-14H2,1-5H3/t15-,16+;16-,17+.
What are the key properties of tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate?
tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate has a molecular weight of 893.93 g/mol, XLogP of 9.22, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethyl-4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 161075766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).