4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C21H22N6O3S — CID 155537166

IUPAC4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)cc1
InChIInChI=1S/C21H22N6O3S/c1-30-17-2-4-18(5-3-17)31(28,29)26-10-7-16(8-11-26)27-13-15(12-25-27)20-19-6-9-22-21(19)24-14-23-20/h2-6,9,12-14,16H,7-8,10-11H2,1H3,(H,22,23,24)
InChIKeyLJHHJSANPHUPQM-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.86
Rot. Bonds5

About 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 155537166) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID155537166
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)cc1
InChIInChI=1S/C21H22N6O3S/c1-30-17-2-4-18(5-3-17)31(28,29)26-10-7-16(8-11-26)27-13-15(12-25-27)20-19-6-9-22-21(19)24-14-23-20/h2-6,9,12-14,16H,7-8,10-11H2,1H3,(H,22,23,24)
InChIKeyLJHHJSANPHUPQM-UHFFFAOYSA-N
XLogP2.86
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 155537166) is 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)cc1.
What is the InChIKey of 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is LJHHJSANPHUPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-30-17-2-4-18(5-3-17)31(28,29)26-10-7-16(8-11-26)27-13-15(12-25-27)20-19-6-9-22-21(19)24-14-23-20/h2-6,9,12-14,16H,7-8,10-11H2,1H3,(H,22,23,24).
What are the key properties of 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 438.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155537166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).