7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate

C21H26BrN5O4S — CID 174512971

IUPAC7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(c1ccccc1)n1cc(Br)c2c(N3CCNCC3)ncnc21
InChIInChI=1S/C16H16BrN5O2S.C5H10O2/c17-13-10-22(25(23,24)12-4-2-1-3-5-12)16-14(13)15(19-11-20-16)21-8-6-18-7-9-21;1-5(2,3)7-4-6/h1-5,10-11,18H,6-9H2;4H,1-3H3
InChIKeyKEZJOCGOWGUKDF-UHFFFAOYSA-N
MW524.44 g/mol
LogP2.80
Rot. Bonds4

About 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate

7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate (PubChem CID 174512971) has the molecular formula C21H26BrN5O4S and a molecular weight of 524.44 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate.

Molecular Properties

Compound Name7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
PubChem CID174512971
Molecular FormulaC21H26BrN5O4S
Molecular Weight524.44 g/mol
Exact Mass523.09
IUPAC Name7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(c1ccccc1)n1cc(Br)c2c(N3CCNCC3)ncnc21
InChIInChI=1S/C16H16BrN5O2S.C5H10O2/c17-13-10-22(25(23,24)12-4-2-1-3-5-12)16-14(13)15(19-11-20-16)21-8-6-18-7-9-21;1-5(2,3)7-4-6/h1-5,10-11,18H,6-9H2;4H,1-3H3
InChIKeyKEZJOCGOWGUKDF-UHFFFAOYSA-N
XLogP2.80
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
The IUPAC name of 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate (CID 174512971) is 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate.
What is the SMILES notation for 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
The canonical SMILES for 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate is CC(C)(C)OC=O.O=S(=O)(c1ccccc1)n1cc(Br)c2c(N3CCNCC3)ncnc21.
What is the InChIKey of 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
The InChIKey is KEZJOCGOWGUKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2S.C5H10O2/c17-13-10-22(25(23,24)12-4-2-1-3-5-12)16-14(13)15(19-11-20-16)21-8-6-18-7-9-21;1-5(2,3)7-4-6/h1-5,10-11,18H,6-9H2;4H,1-3H3.
What are the key properties of 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate?
7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate has a molecular weight of 524.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate is sourced from PubChem (CID 174512971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).