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

C29H33N5O4S — CID 167541478

IUPACtert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccnc(C)n4)cnc32)cc1
InChIInChI=1S/C29H33N5O4S/c1-18-6-8-22(9-7-18)39(36,37)34-13-11-23-27(24(17-31-28(23)34)25-10-12-30-19(2)32-25)33-21-14-20(15-21)16-26(35)38-29(3,4)5/h6-13,17,20-21H,14-16H2,1-5H3,(H,31,33)
InChIKeyNAJCYPWFWWNZMX-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.27
Rot. Bonds7

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

tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167541478) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167541478
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccnc(C)n4)cnc32)cc1
InChIInChI=1S/C29H33N5O4S/c1-18-6-8-22(9-7-18)39(36,37)34-13-11-23-27(24(17-31-28(23)34)25-10-12-30-19(2)32-25)33-21-14-20(15-21)16-26(35)38-29(3,4)5/h6-13,17,20-21H,14-16H2,1-5H3,(H,31,33)
InChIKeyNAJCYPWFWWNZMX-UHFFFAOYSA-N
XLogP5.27
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167614137
tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167568799
tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167603819
[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 138595376
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
tert-butyl (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155123125
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
tert-butyl 3-[[7-(4-methylphenyl)sulfonyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770031
tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate
CID 175140978

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167541478) is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccnc(C)n4)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is NAJCYPWFWWNZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-18-6-8-22(9-7-18)39(36,37)34-13-11-23-27(24(17-31-28(23)34)25-10-12-30-19(2)32-25)33-21-14-20(15-21)16-26(35)38-29(3,4)5/h6-13,17,20-21H,14-16H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 547.68 g/mol, XLogP of 5.27, 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-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167541478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).