8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine

C19H28N8O2S — CID 121483656

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine
SMILESCCn1ncc(-c2nc3c(NC4CCCN(S(=O)(=O)CC)C4)ncnc3n2C)c1C
InChIInChI=1S/C19H28N8O2S/c1-5-27-13(3)15(10-22-27)18-24-16-17(20-12-21-19(16)25(18)4)23-14-8-7-9-26(11-14)30(28,29)6-2/h10,12,14H,5-9,11H2,1-4H3,(H,20,21,23)
InChIKeyIBYIBXHPAHZZDG-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.78
Rot. Bonds6

About 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine

8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine (PubChem CID 121483656) has the molecular formula C19H28N8O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine
PubChem CID121483656
Molecular FormulaC19H28N8O2S
Molecular Weight432.55 g/mol
Exact Mass432.21
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine
SMILESCCn1ncc(-c2nc3c(NC4CCCN(S(=O)(=O)CC)C4)ncnc3n2C)c1C
InChIInChI=1S/C19H28N8O2S/c1-5-27-13(3)15(10-22-27)18-24-16-17(20-12-21-19(16)25(18)4)23-14-8-7-9-26(11-14)30(28,29)6-2/h10,12,14H,5-9,11H2,1-4H3,(H,20,21,23)
InChIKeyIBYIBXHPAHZZDG-UHFFFAOYSA-N
XLogP1.78
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine (CID 121483656) is 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine is CCn1ncc(-c2nc3c(NC4CCCN(S(=O)(=O)CC)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine?
The InChIKey is IBYIBXHPAHZZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O2S/c1-5-27-13(3)15(10-22-27)18-24-16-17(20-12-21-19(16)25(18)4)23-14-8-7-9-26(11-14)30(28,29)6-2/h10,12,14H,5-9,11H2,1-4H3,(H,20,21,23).
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine?
8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine has a molecular weight of 432.55 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine is sourced from PubChem (CID 121483656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).