tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate

C26H35N5O4S — CID 67516049

IUPACtert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
SMILESCCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H35N5O4S/c1-6-14-30(20-8-7-15-29(17-20)25(32)35-26(3,4)5)23-22-13-16-31(24(22)28-18-27-23)36(33,34)21-11-9-19(2)10-12-21/h9-13,16,18,20H,6-8,14-15,17H2,1-5H3
InChIKeyCEDBDGWLNUIGKX-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate (PubChem CID 67516049) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
PubChem CID67516049
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Nametert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
SMILESCCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H35N5O4S/c1-6-14-30(20-8-7-15-29(17-20)25(32)35-26(3,4)5)23-22-13-16-31(24(22)28-18-27-23)36(33,34)21-11-9-19(2)10-12-21/h9-13,16,18,20H,6-8,14-15,17H2,1-5H3
InChIKeyCEDBDGWLNUIGKX-UHFFFAOYSA-N
XLogP4.59
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;tert-butyl (3S)-3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]-N-propylpyrrolo[2,3-d]pyrimidin-4-amine
CID 158848221
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175392827
tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate
CID 123220250
tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate
CID 175140978
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
CID 122432520
N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 58526539
N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
CID 159209801
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate (CID 67516049) is tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate is CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
The InChIKey is CEDBDGWLNUIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-6-14-30(20-8-7-15-29(17-20)25(32)35-26(3,4)5)23-22-13-16-31(24(22)28-18-27-23)36(33,34)21-11-9-19(2)10-12-21/h9-13,16,18,20H,6-8,14-15,17H2,1-5H3.
What are the key properties of tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67516049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).