3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

C21H24N8O2S — CID 58853427

IUPAC3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESCn1cc(-c2cnn3c(Nc4cccc(S(N)(=O)=O)c4)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C21H24N8O2S/c1-28-13-15(11-24-28)18-12-25-29-20(26-16-5-2-6-17(8-16)32(22,30)31)9-19(27-21(18)29)14-4-3-7-23-10-14/h2,5-6,8-9,11-14,23,26H,3-4,7,10H2,1H3,(H2,22,30,31)
InChIKeyZTHFVJITACJOBR-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.99
Rot. Bonds5

About 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide (PubChem CID 58853427) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
PubChem CID58853427
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESCn1cc(-c2cnn3c(Nc4cccc(S(N)(=O)=O)c4)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C21H24N8O2S/c1-28-13-15(11-24-28)18-12-25-29-20(26-16-5-2-6-17(8-16)32(22,30)31)9-19(27-21(18)29)14-4-3-7-23-10-14/h2,5-6,8-9,11-14,23,26H,3-4,7,10H2,1H3,(H2,22,30,31)
InChIKeyZTHFVJITACJOBR-UHFFFAOYSA-N
XLogP1.99
TPSA132.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide (CID 58853427) is 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide is Cn1cc(-c2cnn3c(Nc4cccc(S(N)(=O)=O)c4)cc(C4CCCNC4)nc23)cn1.
What is the InChIKey of 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The InChIKey is ZTHFVJITACJOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-28-13-15(11-24-28)18-12-25-29-20(26-16-5-2-6-17(8-16)32(22,30)31)9-19(27-21(18)29)14-4-3-7-23-10-14/h2,5-6,8-9,11-14,23,26H,3-4,7,10H2,1H3,(H2,22,30,31).
What are the key properties of 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide has a molecular weight of 452.54 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58853427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).