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

C27H30N4O4S2 — CID 167614137

IUPACtert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-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(-c4nccs4)cnc32)cc1
InChIInChI=1S/C27H30N4O4S2/c1-17-5-7-20(8-6-17)37(33,34)31-11-9-21-24(22(16-29-25(21)31)26-28-10-12-36-26)30-19-13-18(14-19)15-23(32)35-27(2,3)4/h5-12,16,18-19H,13-15H2,1-4H3,(H,29,30)
InChIKeyLMISYJYRCSEDFA-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.63
Rot. Bonds7

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

tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167614137) has the molecular formula C27H30N4O4S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167614137
Molecular FormulaC27H30N4O4S2
Molecular Weight538.70 g/mol
Exact Mass538.17
IUPAC Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-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(-c4nccs4)cnc32)cc1
InChIInChI=1S/C27H30N4O4S2/c1-17-5-7-20(8-6-17)37(33,34)31-11-9-21-24(22(16-29-25(21)31)26-28-10-12-36-26)30-19-13-18(14-19)15-23(32)35-27(2,3)4/h5-12,16,18-19H,13-15H2,1-4H3,(H,29,30)
InChIKeyLMISYJYRCSEDFA-UHFFFAOYSA-N
XLogP5.63
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 138595376
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 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167603819
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972
tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate
CID 175140978
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of 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) is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-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(-c4nccs4)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is LMISYJYRCSEDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S2/c1-17-5-7-20(8-6-17)37(33,34)31-11-9-21-24(22(16-29-25(21)31)26-28-10-12-36-26)30-19-13-18(14-19)15-23(32)35-27(2,3)4/h5-12,16,18-19H,13-15H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 538.70 g/mol, XLogP of 5.63, 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-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167614137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).