benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate

C27H28ClN5O5S — CID 122683207

IUPACbenzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCC(CO)N(C(=O)OCc5ccccc5)C4)nc(Cl)nc32)cc1
InChIInChI=1S/C27H28ClN5O5S/c1-18-7-11-22(12-8-18)39(36,37)33-14-13-23-24(30-26(28)31-25(23)33)29-20-9-10-21(16-34)32(15-20)27(35)38-17-19-5-3-2-4-6-19/h2-8,11-14,20-21,34H,9-10,15-17H2,1H3,(H,29,30,31)
InChIKeyQYUZNHDOEQTXTB-UHFFFAOYSA-N
MW570.07 g/mol
LogP4.20
Rot. Bonds7

About benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate

benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 122683207) has the molecular formula C27H28ClN5O5S and a molecular weight of 570.07 g/mol. Its IUPAC name is benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID122683207
Molecular FormulaC27H28ClN5O5S
Molecular Weight570.07 g/mol
Exact Mass569.15
IUPAC Namebenzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCC(CO)N(C(=O)OCc5ccccc5)C4)nc(Cl)nc32)cc1
InChIInChI=1S/C27H28ClN5O5S/c1-18-7-11-22(12-8-18)39(36,37)33-14-13-23-24(30-26(28)31-25(23)33)29-20-9-10-21(16-34)32(15-20)27(35)38-17-19-5-3-2-4-6-19/h2-8,11-14,20-21,34H,9-10,15-17H2,1H3,(H,29,30,31)
InChIKeyQYUZNHDOEQTXTB-UHFFFAOYSA-N
XLogP4.20
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
benzyl (2S,5R)-5-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidine-1-carboxylate;2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161239489
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 86644193
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
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
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86706477
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate (CID 122683207) is benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCC(CO)N(C(=O)OCc5ccccc5)C4)nc(Cl)nc32)cc1.
What is the InChIKey of benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is QYUZNHDOEQTXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O5S/c1-18-7-11-22(12-8-18)39(36,37)33-14-13-23-24(30-26(28)31-25(23)33)29-20-9-10-21(16-34)32(15-20)27(35)38-17-19-5-3-2-4-6-19/h2-8,11-14,20-21,34H,9-10,15-17H2,1H3,(H,29,30,31).
What are the key properties of benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?
benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 570.07 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 122683207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).