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

C22H28N6O4S — CID 122432521

IUPACN-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide
SMILESCOCNC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H28N6O4S/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)
InChIKeyWFVGSXLBPSMCFI-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.76
Rot. Bonds7

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

N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide (PubChem CID 122432521) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide
PubChem CID122432521
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide
SMILESCOCNC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H28N6O4S/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)
InChIKeyWFVGSXLBPSMCFI-UHFFFAOYSA-N
XLogP1.76
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.76
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 N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide?
The IUPAC name of N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide (CID 122432521) is N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide.
What is the SMILES notation for N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide?
The canonical SMILES for N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide is COCNC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide?
The InChIKey is WFVGSXLBPSMCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/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 N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide?
N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methoxymethyl)-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide is sourced from PubChem (CID 122432521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).