tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C20H23BrN6O4S — CID 67539952

IUPACtert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23BrN6O4S/c1-20(2,3)31-19(28)26-11-9-25(10-12-26)17-15-16(21)24-27(18(15)23-13-22-17)32(29,30)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
InChIKeyZAHSJAIWLCVZOD-UHFFFAOYSA-N
MW523.41 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 67539952) has the molecular formula C20H23BrN6O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID67539952
Molecular FormulaC20H23BrN6O4S
Molecular Weight523.41 g/mol
Exact Mass522.07
IUPAC Nametert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23BrN6O4S/c1-20(2,3)31-19(28)26-11-9-25(10-12-26)17-15-16(21)24-27(18(15)23-13-22-17)32(29,30)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
InChIKeyZAHSJAIWLCVZOD-UHFFFAOYSA-N
XLogP2.88
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 67539952) is tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZAHSJAIWLCVZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O4S/c1-20(2,3)31-19(28)26-11-9-25(10-12-26)17-15-16(21)24-27(18(15)23-13-22-17)32(29,30)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 523.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67539952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).