2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol

C20H25N5O3S — CID 140627439

IUPAC2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol
SMILESCc1ccc(S(=O)(=O)n2ccc3cnc(N(CCO)[C@@H]4CCCNC4)nc32)cc1
InChIInChI=1S/C20H25N5O3S/c1-15-4-6-18(7-5-15)29(27,28)25-10-8-16-13-22-20(23-19(16)25)24(11-12-26)17-3-2-9-21-14-17/h4-8,10,13,17,21,26H,2-3,9,11-12,14H2,1H3/t17-/m1/s1
InChIKeyOWIGMYITDNJQHQ-QGZVFWFLSA-N
MW415.52 g/mol
LogP1.53
Rot. Bonds6

About 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol

2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol (PubChem CID 140627439) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol
PubChem CID140627439
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol
SMILESCc1ccc(S(=O)(=O)n2ccc3cnc(N(CCO)[C@@H]4CCCNC4)nc32)cc1
InChIInChI=1S/C20H25N5O3S/c1-15-4-6-18(7-5-15)29(27,28)25-10-8-16-13-22-20(23-19(16)25)24(11-12-26)17-3-2-9-21-14-17/h4-8,10,13,17,21,26H,2-3,9,11-12,14H2,1H3/t17-/m1/s1
InChIKeyOWIGMYITDNJQHQ-QGZVFWFLSA-N
XLogP1.53
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol with MolForge

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Related Compounds

N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86706477
4-methyl-N-piperidin-3-yl-N-propylbenzenesulfonamide
CID 60806542
2-[cyclopentyl-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]amino]ethanol
CID 83184371
2-[(4-methylphenyl)sulfonyl-piperidin-3-ylamino]acetamide
CID 60800520
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
N-ethyl-4-methyl-N-piperidin-3-ylpyrimidin-2-amine
CID 63637344
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
N-ethyl-5-nitro-N-piperidin-3-ylpyrimidin-2-amine
CID 63638105
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530
3,4-dichloro-N-piperidin-3-yl-N-propylbenzenesulfonamide
CID 63637983
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol?
The IUPAC name of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol (CID 140627439) is 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol?
The canonical SMILES for 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol is Cc1ccc(S(=O)(=O)n2ccc3cnc(N(CCO)[C@@H]4CCCNC4)nc32)cc1.
What is the InChIKey of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol?
The InChIKey is OWIGMYITDNJQHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-15-4-6-18(7-5-15)29(27,28)25-10-8-16-13-22-20(23-19(16)25)24(11-12-26)17-3-2-9-21-14-17/h4-8,10,13,17,21,26H,2-3,9,11-12,14H2,1H3/t17-/m1/s1.
What are the key properties of 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol?
2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol has a molecular weight of 415.52 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol is sourced from PubChem (CID 140627439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).