methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate

C26H31BrN4O6S — CID 158402016

IUPACmethyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H31BrN4O6S/c1-17-6-8-18(9-7-17)38(34,35)31-15-19(27)21-22(28-16-29-23(21)31)30-12-10-26(11-13-30,24(33)36-5)14-20(32)37-25(2,3)4/h6-9,15-16H,10-14H2,1-5H3
InChIKeyGYFJLSOGORYWJV-UHFFFAOYSA-N
MW607.53 g/mol
LogP4.23
Rot. Bonds6

About methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 158402016) has the molecular formula C26H31BrN4O6S and a molecular weight of 607.53 g/mol. Its IUPAC name is methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID158402016
Molecular FormulaC26H31BrN4O6S
Molecular Weight607.53 g/mol
Exact Mass606.11
IUPAC Namemethyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H31BrN4O6S/c1-17-6-8-18(9-7-17)38(34,35)31-15-19(27)21-22(28-16-29-23(21)31)30-12-10-26(11-13-30,24(33)36-5)14-20(32)37-25(2,3)4/h6-9,15-16H,10-14H2,1-5H3
InChIKeyGYFJLSOGORYWJV-UHFFFAOYSA-N
XLogP4.23
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382
1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
CID 67988152
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 90786565
methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate
CID 175580443
tert-butyl (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747
tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate
CID 87315396
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158494834
3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123803331

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate (CID 158402016) is methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1(CC(=O)OC(C)(C)C)CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is GYFJLSOGORYWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O6S/c1-17-6-8-18(9-7-17)38(34,35)31-15-19(27)21-22(28-16-29-23(21)31)30-12-10-26(11-13-30,24(33)36-5)14-20(32)37-25(2,3)4/h6-9,15-16H,10-14H2,1-5H3.
What are the key properties of methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 607.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 158402016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).