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

C20H24N6O3S — CID 122432207

IUPAC1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(N)=O)C4)ncnc32)cc1
InChIInChI=1S/C20H24N6O3S/c1-14-5-7-16(8-6-14)30(28,29)26-11-9-17-19(22-13-23-20(17)26)24(2)25-10-3-4-15(12-25)18(21)27/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H2,21,27)
InChIKeyCZVIYQDMDFNLLX-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.53
Rot. Bonds5

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

1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide (PubChem CID 122432207) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide
PubChem CID122432207
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(N)=O)C4)ncnc32)cc1
InChIInChI=1S/C20H24N6O3S/c1-14-5-7-16(8-6-14)30(28,29)26-11-9-17-19(22-13-23-20(17)26)24(2)25-10-3-4-15(12-25)18(21)27/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H2,21,27)
InChIKeyCZVIYQDMDFNLLX-UHFFFAOYSA-N
XLogP1.53
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]piperidine-3-carboxamide?
The IUPAC name of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide (CID 122432207) is 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide.
What is the SMILES notation for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide?
The canonical SMILES for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(N)=O)C4)ncnc32)cc1.
What is the InChIKey of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide?
The InChIKey is CZVIYQDMDFNLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-14-5-7-16(8-6-14)30(28,29)26-11-9-17-19(22-13-23-20(17)26)24(2)25-10-3-4-15(12-25)18(21)27/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H2,21,27).
What are the key properties of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide?
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]piperidine-3-carboxamide is sourced from PubChem (CID 122432207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).