4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid

C23H31N5O5S — CID 24898316

IUPAC4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Oc2ncnc3c2CCN3c2ccc(S(=O)(=O)N(C)C)cc2)CCN1C(=O)O
InChIInChI=1S/C23H31N5O5S/c1-15(2)20-13-17(9-11-28(20)23(29)30)33-22-19-10-12-27(21(19)24-14-25-22)16-5-7-18(8-6-16)34(31,32)26(3)4/h5-8,14-15,17,20H,9-13H2,1-4H3,(H,29,30)
InChIKeyYOFAAULSYMACPH-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.97
Rot. Bonds6

About 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid

4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 24898316) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID24898316
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Oc2ncnc3c2CCN3c2ccc(S(=O)(=O)N(C)C)cc2)CCN1C(=O)O
InChIInChI=1S/C23H31N5O5S/c1-15(2)20-13-17(9-11-28(20)23(29)30)33-22-19-10-12-27(21(19)24-14-25-22)16-5-7-18(8-6-16)34(31,32)26(3)4/h5-8,14-15,17,20H,9-13H2,1-4H3,(H,29,30)
InChIKeyYOFAAULSYMACPH-UHFFFAOYSA-N
XLogP2.97
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 24898316) is 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid is CC(C)C1CC(Oc2ncnc3c2CCN3c2ccc(S(=O)(=O)N(C)C)cc2)CCN1C(=O)O.
What is the InChIKey of 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is YOFAAULSYMACPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-15(2)20-13-17(9-11-28(20)23(29)30)33-22-19-10-12-27(21(19)24-14-25-22)16-5-7-18(8-6-16)34(31,32)26(3)4/h5-8,14-15,17,20H,9-13H2,1-4H3,(H,29,30).
What are the key properties of 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 489.60 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 24898316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).