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

C21H24BrN5O4S — CID 118525192

IUPACtert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24BrN5O4S/c1-21(2,3)31-20(28)26-11-9-25(10-12-26)18-16-13-17(22)27(19(16)24-14-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyPKVOEYVOOATVMJ-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.49
Rot. Bonds3

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

tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118525192) has the molecular formula C21H24BrN5O4S and a molecular weight of 522.43 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID118525192
Molecular FormulaC21H24BrN5O4S
Molecular Weight522.43 g/mol
Exact Mass521.07
IUPAC Nametert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24BrN5O4S/c1-21(2,3)31-20(28)26-11-9-25(10-12-26)18-16-13-17(22)27(19(16)24-14-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyPKVOEYVOOATVMJ-UHFFFAOYSA-N
XLogP3.49
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 118525192) is tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PKVOEYVOOATVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4S/c1-21(2,3)31-20(28)26-11-9-25(10-12-26)18-16-13-17(22)27(19(16)24-14-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 522.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118525192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).