tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C24H28F2N4O4S — CID 58057815

IUPACtert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C24H28F2N4O4S/c1-24(2,3)34-23(31)29-9-7-16(8-10-29)30-13-19(26)21-20(27-14-28-22(21)30)11-15-5-6-17(12-18(15)25)35(4,32)33/h5-6,12-14,16H,7-11H2,1-4H3
InChIKeyQUDRCRHXIOUHGI-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 58057815) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID58057815
Molecular FormulaC24H28F2N4O4S
Molecular Weight506.58 g/mol
Exact Mass506.18
IUPAC Nametert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C24H28F2N4O4S/c1-24(2,3)34-23(31)29-9-7-16(8-10-29)30-13-19(26)21-20(27-14-28-22(21)30)11-15-5-6-17(12-18(15)25)35(4,32)33/h5-6,12-14,16H,7-11H2,1-4H3
InChIKeyQUDRCRHXIOUHGI-UHFFFAOYSA-N
XLogP4.28
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58074082
4-{[6-(5-Methanesulfonyl-2,3-dihydro-indol-1-yl)-pyrimidin-4-yl]-methyl-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 58116588
Tert-butyl 4-(methyl(7-(4-methanesulfonyl-phenyl)thieno[3,2-d]pyrimidin-4-yl)amino)piperidin-1-carboxylate
CID 68299301
Tert-butyl 4-(ethyl(6-(5-(methylsulfonyl)indolin-1-yl)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 89677943
tert-butyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54581118
tert-butyl 4-((1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54586987
Tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 71471711
(1-Methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 71471779
Tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
CID 164625935
Tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 164627746
Propan-2-yl 4-[6-(2,5-difluoro-4-methylsulfonylphenyl)pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
CID 168282787
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 58057815) is tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is QUDRCRHXIOUHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c1-24(2,3)34-23(31)29-9-7-16(8-10-29)30-13-19(26)21-20(27-14-28-22(21)30)11-15-5-6-17(12-18(15)25)35(4,32)33/h5-6,12-14,16H,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58057815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).