tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate

C22H26IN5O4S — CID 86718044

IUPACtert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2cc(I)n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26IN5O4S/c1-22(2,3)32-21(29)26-15-9-11-27(12-10-15)19-17-13-18(23)28(20(17)25-14-24-19)33(30,31)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,26,29)
InChIKeyQRERXZNXXLFFQD-UHFFFAOYSA-N
MW583.45 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 86718044) has the molecular formula C22H26IN5O4S and a molecular weight of 583.45 g/mol. Its IUPAC name is tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
PubChem CID86718044
Molecular FormulaC22H26IN5O4S
Molecular Weight583.45 g/mol
Exact Mass583.08
IUPAC Nametert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2cc(I)n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26IN5O4S/c1-22(2,3)32-21(29)26-15-9-11-27(12-10-15)19-17-13-18(23)28(20(17)25-14-24-19)33(30,31)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,26,29)
InChIKeyQRERXZNXXLFFQD-UHFFFAOYSA-N
XLogP3.77
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 144586444
tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate
CID 143569210
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
CID 144964260
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 166790176
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate (CID 86718044) is tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2cc(I)n3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is QRERXZNXXLFFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN5O4S/c1-22(2,3)32-21(29)26-15-9-11-27(12-10-15)19-17-13-18(23)28(20(17)25-14-24-19)33(30,31)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 583.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86718044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).