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

C21H24BrN5O4S — CID 118525126

IUPACtert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24BrN5O4S/c1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25)
InChIKeyNGBQSMWJRFLCIT-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.85
Rot. Bonds4

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

tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118525126) has the molecular formula C21H24BrN5O4S and a molecular weight of 522.43 g/mol. Its IUPAC name is tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID118525126
Molecular FormulaC21H24BrN5O4S
Molecular Weight522.43 g/mol
Exact Mass521.07
IUPAC Nametert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24BrN5O4S/c1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25)
InChIKeyNGBQSMWJRFLCIT-UHFFFAOYSA-N
XLogP3.85
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 118525126) is tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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]pyrrolidine-1-carboxylate?
The InChIKey is NGBQSMWJRFLCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4S/c1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 522.43 g/mol, XLogP of 3.85, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118525126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).