[4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

C21H24BrN5O4S — CID 174512970

IUPAC[4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24BrN5O4S/c1-21(2,3)20(28)31-26-11-9-25(10-12-26)18-17-16(22)13-27(19(17)24-14-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyBHGLFMXIBRRBLG-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.06
Rot. Bonds4

About [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174512970) has the molecular formula C21H24BrN5O4S and a molecular weight of 522.43 g/mol. Its IUPAC name is [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174512970
Molecular FormulaC21H24BrN5O4S
Molecular Weight522.43 g/mol
Exact Mass521.07
IUPAC Name[4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24BrN5O4S/c1-21(2,3)20(28)31-26-11-9-25(10-12-26)18-17-16(22)13-27(19(17)24-14-23-18)32(29,30)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyBHGLFMXIBRRBLG-UHFFFAOYSA-N
XLogP3.06
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174512970) is [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is BHGLFMXIBRRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4S/c1-21(2,3)20(28)31-26-11-9-25(10-12-26)18-17-16(22)13-27(19(17)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 [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 522.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174512970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).