tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C28H30FN5O4S — CID 123885156

IUPACtert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30FN5O4S/c1-19-17-32(14-15-33(19)27(35)38-28(2,3)4)25-23-16-24(20-10-12-21(29)13-11-20)34(26(23)31-18-30-25)39(36,37)22-8-6-5-7-9-22/h5-13,16,18-19H,14-15,17H2,1-4H3
InChIKeyBOFFRDJRMRIQSD-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.92
Rot. Bonds4

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

tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 123885156) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID123885156
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Nametert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30FN5O4S/c1-19-17-32(14-15-33(19)27(35)38-28(2,3)4)25-23-16-24(20-10-12-21(29)13-11-20)34(26(23)31-18-30-25)39(36,37)22-8-6-5-7-9-22/h5-13,16,18-19H,14-15,17H2,1-4H3
InChIKeyBOFFRDJRMRIQSD-UHFFFAOYSA-N
XLogP4.92
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54581118
US9796708, Example 812
CID 118897309
N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114110
N-[(4-fluorophenyl)methyl]-4-[6-(3-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114796
N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114879
4-[1-(4-Fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137637111
N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114699
methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 154965035
3-[2-[2-(4-Fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 162411029
N-((3R,4R)-1-benzyl-4-Methylpiperidin-3-yl)-N-Methyl-7-tosyl-7H-pyrrolo[2,3-d]pyriMidin-4-aMine
CID 15984680
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
ethyl 4-[7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 4690336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 123885156) is tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BOFFRDJRMRIQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-19-17-32(14-15-33(19)27(35)38-28(2,3)4)25-23-16-24(20-10-12-21(29)13-11-20)34(26(23)31-18-30-25)39(36,37)22-8-6-5-7-9-22/h5-13,16,18-19H,14-15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.92, 4 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-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123885156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).