tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C22H26BrN5O4S — CID 118525046

IUPACtert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H26BrN5O4S/c1-22(2,3)32-21(29)27-11-7-8-15(13-27)26-19-17-12-18(23)28(20(17)25-14-24-19)33(30,31)16-9-5-4-6-10-16/h4-6,9-10,12,14-15H,7-8,11,13H2,1-3H3,(H,24,25,26)
InChIKeyQJSATPUQMUHZHY-UHFFFAOYSA-N
MW536.45 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 118525046) has the molecular formula C22H26BrN5O4S and a molecular weight of 536.45 g/mol. Its IUPAC name is tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID118525046
Molecular FormulaC22H26BrN5O4S
Molecular Weight536.45 g/mol
Exact Mass535.09
IUPAC Nametert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H26BrN5O4S/c1-22(2,3)32-21(29)27-11-7-8-15(13-27)26-19-17-12-18(23)28(20(17)25-14-24-19)33(30,31)16-9-5-4-6-10-16/h4-6,9-10,12,14-15H,7-8,11,13H2,1-3H3,(H,24,25,26)
InChIKeyQJSATPUQMUHZHY-UHFFFAOYSA-N
XLogP4.24
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 118525046) is tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is QJSATPUQMUHZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O4S/c1-22(2,3)32-21(29)27-11-7-8-15(13-27)26-19-17-12-18(23)28(20(17)25-14-24-19)33(30,31)16-9-5-4-6-10-16/h4-6,9-10,12,14-15H,7-8,11,13H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 536.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118525046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).