1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one

C23H29N5O3S2 — CID 158785189

IUPAC1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H29N5O3S2/c1-17-6-8-19(9-7-17)33(30,31)28-13-10-20-22(24-16-25-23(20)28)26(2)27-12-4-5-18(15-27)21(29)11-14-32-3/h6-10,13,16,18H,4-5,11-12,14-15H2,1-3H3
InChIKeyJTHFSLQDMXWBGS-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.36
Rot. Bonds8

About 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one

1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one (PubChem CID 158785189) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one
PubChem CID158785189
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H29N5O3S2/c1-17-6-8-19(9-7-17)33(30,31)28-13-10-20-22(24-16-25-23(20)28)26(2)27-12-4-5-18(15-27)21(29)11-14-32-3/h6-10,13,16,18H,4-5,11-12,14-15H2,1-3H3
InChIKeyJTHFSLQDMXWBGS-UHFFFAOYSA-N
XLogP3.36
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
CID 122432520
methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate
CID 122432273
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 175380444
N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 58526539
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 76743942
N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67074549

Frequently Asked Questions

What is the IUPAC name of 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one (CID 158785189) is 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is JTHFSLQDMXWBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-17-6-8-19(9-7-17)33(30,31)28-13-10-20-22(24-16-25-23(20)28)26(2)27-12-4-5-18(15-27)21(29)11-14-32-3/h6-10,13,16,18H,4-5,11-12,14-15H2,1-3H3.
What are the key properties of 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one?
1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 487.65 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 158785189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).