tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C27H35N5O5S — CID 67346675

IUPACtert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)C(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H35N5O5S/c1-18(2)25(33)30-22-17-28-24-21(13-16-32(24)38(35,36)20-9-7-6-8-10-20)23(22)29-19-11-14-31(15-12-19)26(34)37-27(3,4)5/h6-10,13,16-19H,11-12,14-15H2,1-5H3,(H,28,29)(H,30,33)
InChIKeyAKKIUCWPNZXSGE-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 67346675) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID67346675
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Nametert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)C(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H35N5O5S/c1-18(2)25(33)30-22-17-28-24-21(13-16-32(24)38(35,36)20-9-7-6-8-10-20)23(22)29-19-11-14-31(15-12-19)26(34)37-27(3,4)5/h6-10,13,16-19H,11-12,14-15H2,1-5H3,(H,28,29)(H,30,33)
InChIKeyAKKIUCWPNZXSGE-UHFFFAOYSA-N
XLogP4.68
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67344393
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
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
CID 25221710
1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 131730634
tert-butyl 4-[10-(benzenesulfonyl)-4-[(4-hydroxypiperidin-1-yl)methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67343415
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 67346675) is tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)C(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is AKKIUCWPNZXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-18(2)25(33)30-22-17-28-24-21(13-16-32(24)38(35,36)20-9-7-6-8-10-20)23(22)29-19-11-14-31(15-12-19)26(34)37-27(3,4)5/h6-10,13,16-19H,11-12,14-15H2,1-5H3,(H,28,29)(H,30,33).
What are the key properties of tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67346675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).