tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

C28H31N5O4S — CID 167657639

IUPACtert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccncn4)cnc32)cc1
InChIInChI=1S/C28H31N5O4S/c1-18-5-7-21(8-6-18)38(35,36)33-12-10-22-26(23(16-30-27(22)33)24-9-11-29-17-31-24)32-20-13-19(14-20)15-25(34)37-28(2,3)4/h5-12,16-17,19-20H,13-15H2,1-4H3,(H,30,32)
InChIKeyRMMHKKFEOZKPKF-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.96
Rot. Bonds7

About tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167657639) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167657639
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccncn4)cnc32)cc1
InChIInChI=1S/C28H31N5O4S/c1-18-5-7-21(8-6-18)38(35,36)33-12-10-22-26(23(16-30-27(22)33)24-9-11-29-17-31-24)32-20-13-19(14-20)15-25(34)37-28(2,3)4/h5-12,16-17,19-20H,13-15H2,1-4H3,(H,30,32)
InChIKeyRMMHKKFEOZKPKF-UHFFFAOYSA-N
XLogP4.96
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 134959113
2-((R)-1-(4-oxocyclohexyl)ethylamino)-4-(1-tosyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
CID 59414497
Ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 67976278
3-[[5-Fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976317
methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate
CID 67988181
Ethyl 2-((1S,3S)-3-(5-fluoro-2-(5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-ylamino)-1-hydroxycyclohexyl)propanoate
CID 68007759
ethyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoate
CID 68007762
2-[5-Fluoro-2-methyl-1-[[6-[(4-methylpyrimidin-2-yl)amino]-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
CID 69814197
2-[1-[[6-[(4,6-Dimethylpyrimidin-2-yl)amino]-3-pyridinyl]sulfonyl]-5-fluoro-2-methylindol-3-yl]acetic acid
CID 69814487
2-[5-Fluoro-2-methyl-1-[[6-(pyrimidin-2-ylamino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
CID 69815062
2-[5-Fluoro-2-methyl-1-[[6-(pyrimidin-4-ylamino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
CID 69815187
2-[1-[[6-[(2,6-Dimethylpyrimidin-4-yl)amino]-3-pyridinyl]sulfonyl]-5-fluoro-2-methylindol-3-yl]acetic acid
CID 69815438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167657639) is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccncn4)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is RMMHKKFEOZKPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-18-5-7-21(8-6-18)38(35,36)33-12-10-22-26(23(16-30-27(22)33)24-9-11-29-17-31-24)32-20-13-19(14-20)15-25(34)37-28(2,3)4/h5-12,16-17,19-20H,13-15H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 533.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167657639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).