tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C48H53BrN8O4S — CID 158839883

IUPACtert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CC1(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)cnn4c3)cc2)CCNCC1
InChIInChI=1S/C25H26N4O2S.C23H27BrN4O2/c1-25(10-12-26-13-11-25)21-8-6-18(7-9-21)20-15-27-24-23(16-28-29(24)17-20)19-4-3-5-22(14-19)32(2,30)31;1-22(2,3)30-21(29)27-11-9-23(4,10-12-27)18-7-5-16(6-8-18)17-13-25-20-19(24)14-26-28(20)15-17/h3-9,14-17,26H,10-13H2,1-2H3;5-8,13-15H,9-12H2,1-4H3
InChIKeyIYCIMWBSSIHIOE-UHFFFAOYSA-N
MW917.98 g/mol
LogP9.56
Rot. Bonds6

About tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 158839883) has the molecular formula C48H53BrN8O4S and a molecular weight of 917.98 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID158839883
Molecular FormulaC48H53BrN8O4S
Molecular Weight917.98 g/mol
Exact Mass916.31
IUPAC Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CC1(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)cnn4c3)cc2)CCNCC1
InChIInChI=1S/C25H26N4O2S.C23H27BrN4O2/c1-25(10-12-26-13-11-25)21-8-6-18(7-9-21)20-15-27-24-23(16-28-29(24)17-20)19-4-3-5-22(14-19)32(2,30)31;1-22(2,3)30-21(29)27-11-9-23(4,10-12-27)18-7-5-16(6-8-18)17-13-25-20-19(24)14-26-28(20)15-17/h3-9,14-17,26H,10-13H2,1-2H3;5-8,13-15H,9-12H2,1-4H3
InChIKeyIYCIMWBSSIHIOE-UHFFFAOYSA-N
XLogP9.56
TPSA136.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.98
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 158839883) is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is CC(C)(C)OC(=O)N1CCC(C)(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CC1(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)cnn4c3)cc2)CCNCC1.
What is the InChIKey of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IYCIMWBSSIHIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S.C23H27BrN4O2/c1-25(10-12-26-13-11-25)21-8-6-18(7-9-21)20-15-27-24-23(16-28-29(24)17-20)19-4-3-5-22(14-19)32(2,30)31;1-22(2,3)30-21(29)27-11-9-23(4,10-12-27)18-7-5-16(6-8-18)17-13-25-20-19(24)14-26-28(20)15-17/h3-9,14-17,26H,10-13H2,1-2H3;5-8,13-15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 917.98 g/mol, XLogP of 9.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158839883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).