methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate

C22H27N5O4S — CID 122432219

IUPACmethyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate
SMILESCOC(=O)C1CCC(C)N(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H27N5O4S/c1-15-5-9-18(10-6-15)32(29,30)27-12-11-19-20(23-14-24-21(19)27)25(3)26-13-17(22(28)31-4)8-7-16(26)2/h5-6,9-12,14,16-17H,7-8,13H2,1-4H3
InChIKeyWLTKXLLQQWAQND-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.60
Rot. Bonds5

About methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate

methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate (PubChem CID 122432219) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate
PubChem CID122432219
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Namemethyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate
SMILESCOC(=O)C1CCC(C)N(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H27N5O4S/c1-15-5-9-18(10-6-15)32(29,30)27-12-11-19-20(23-14-24-21(19)27)25(3)26-13-17(22(28)31-4)8-7-16(26)2/h5-6,9-12,14,16-17H,7-8,13H2,1-4H3
InChIKeyWLTKXLLQQWAQND-UHFFFAOYSA-N
XLogP2.60
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate?
The IUPAC name of methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate (CID 122432219) is methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate?
The canonical SMILES for methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate is COC(=O)C1CCC(C)N(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate?
The InChIKey is WLTKXLLQQWAQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-15-5-9-18(10-6-15)32(29,30)27-12-11-19-20(23-14-24-21(19)27)25(3)26-13-17(22(28)31-4)8-7-16(26)2/h5-6,9-12,14,16-17H,7-8,13H2,1-4H3.
What are the key properties of methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate?
methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate is sourced from PubChem (CID 122432219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).