benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C26H27N5O4S — CID 118906723

IUPACbenzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1
InChIInChI=1S/C26H27N5O4S/c1-19-9-11-22(12-10-19)36(33,34)31-15-13-23-24(27-18-28-25(23)31)29-21-8-5-14-30(16-21)26(32)35-17-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3,(H,27,28,29)/t21-/m1/s1
InChIKeyJTMYHECWHIGEKS-OAQYLSRUSA-N
MW505.60 g/mol
LogP4.19
Rot. Bonds6

About benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 118906723) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID118906723
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Namebenzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1
InChIInChI=1S/C26H27N5O4S/c1-19-9-11-22(12-10-19)36(33,34)31-15-13-23-24(27-18-28-25(23)31)29-21-8-5-14-30(16-21)26(32)35-17-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3,(H,27,28,29)/t21-/m1/s1
InChIKeyJTMYHECWHIGEKS-OAQYLSRUSA-N
XLogP4.19
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
2-(2-fluoroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890657
benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
CID 70983409
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
CID 118890516
benzyl 3-[5-bromo-10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
CID 70982958
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 118906697
2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 160577939
2-[3,5-bis(trifluoromethyl)anilino]-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890659
N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158685150
benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 122683207
N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
CID 67066703
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 118906723) is benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.
What is the InChIKey of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is JTMYHECWHIGEKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-19-9-11-22(12-10-19)36(33,34)31-15-13-23-24(27-18-28-25(23)31)29-21-8-5-14-30(16-21)26(32)35-17-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118906723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).