1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide

C22H28N6O3S2 — CID 122432474

IUPAC1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide
SMILESCSCNC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H28N6O3S2/c1-16-6-8-18(9-7-16)33(30,31)28-12-10-19-20(23-14-24-21(19)28)26(2)27-11-4-5-17(13-27)22(29)25-15-32-3/h6-10,12,14,17H,4-5,11,13,15H2,1-3H3,(H,25,29)
InChIKeyFAJGVYZCLVBJFO-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.48
Rot. Bonds7

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

1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide (PubChem CID 122432474) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide
PubChem CID122432474
Molecular FormulaC22H28N6O3S2
Molecular Weight488.64 g/mol
Exact Mass488.17
IUPAC Name1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide
SMILESCSCNC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H28N6O3S2/c1-16-6-8-18(9-7-16)33(30,31)28-12-10-19-20(23-14-24-21(19)28)26(2)27-11-4-5-17(13-27)22(29)25-15-32-3/h6-10,12,14,17H,4-5,11,13,15H2,1-3H3,(H,25,29)
InChIKeyFAJGVYZCLVBJFO-UHFFFAOYSA-N
XLogP2.48
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide (CID 122432474) is 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide is CSCNC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide?
The InChIKey is FAJGVYZCLVBJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-16-6-8-18(9-7-16)33(30,31)28-12-10-19-20(23-14-24-21(19)28)26(2)27-11-4-5-17(13-27)22(29)25-15-32-3/h6-10,12,14,17H,4-5,11,13,15H2,1-3H3,(H,25,29).
What are the key properties of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide?
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(methylsulfanylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 122432474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).