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

C53H54BrF3N10O3 — CID 159739557

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

tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone (PubChem CID 159739557) has the molecular formula C53H54BrF3N10O3 and a molecular weight of 1015.98 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;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 159739557
• Molecular Formula: C53H54BrF3N10O3
• Molecular Weight: 1015.98 g/mol
• Exact Mass: 1014.35
• IUPAC Name: tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone
• SMILES: 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(C(=O)C(F)(F)F)c5ccccc45)cnn3c2)cc1
• InChI: InChI=1S/C30H26F3N5O.C23H28BrN5O2/c1-18-13-34-14-19(2)38(18)22-9-7-20(8-10-22)21-15-35-29-27(16-36-37(29)17-21)25-11-12-26(28(39)30(31,32)33)24-6-4-3-5-23(24)25;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/h3-12,15-19,34H,13-14H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t18-,19+;15-,16+
• InChIKey: NCGSXSNRRZYIER-UYXDNPQJSA-N
• XLogP: 11.14
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.98
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone (CID 159739557) is tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone.

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;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone 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(C(=O)C(F)(F)F)c5ccccc45)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;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is NCGSXSNRRZYIER-UYXDNPQJSA-N. The full InChI is InChI=1S/C30H26F3N5O.C23H28BrN5O2/c1-18-13-34-14-19(2)38(18)22-9-7-20(8-10-22)21-15-35-29-27(16-36-37(29)17-21)25-11-12-26(28(39)30(31,32)33)24-6-4-3-5-23(24)25;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/h3-12,15-19,34H,13-14H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t18-,19+;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;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone?

tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 1015.98 g/mol, XLogP of 11.14, 6 rotatable bonds, 1 hydrogen bond donors, and 12 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;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159739557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).