9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

C19H28N8O3S — CID 177341075

IUPAC9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C(C)(C)C)c(=O)n4C)CC2)cn1
InChIInChI=1S/C19H28N8O3S/c1-19(2,3)27-16-15(25(5)18(27)28)11-20-17(23-16)22-13-6-8-26(9-7-13)31(29,30)14-10-21-24(4)12-14/h10-13H,6-9H2,1-5H3,(H,20,22,23)
InChIKeyAYERTYMPXGKMBL-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.88
Rot. Bonds4

About 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341075) has the molecular formula C19H28N8O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341075
Molecular FormulaC19H28N8O3S
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C(C)(C)C)c(=O)n4C)CC2)cn1
InChIInChI=1S/C19H28N8O3S/c1-19(2,3)27-16-15(25(5)18(27)28)11-20-17(23-16)22-13-6-8-26(9-7-13)31(29,30)14-10-21-24(4)12-14/h10-13H,6-9H2,1-5H3,(H,20,22,23)
InChIKeyAYERTYMPXGKMBL-UHFFFAOYSA-N
XLogP0.88
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341075) is 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C(C)(C)C)c(=O)n4C)CC2)cn1.
What is the InChIKey of 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is AYERTYMPXGKMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O3S/c1-19(2,3)27-16-15(25(5)18(27)28)11-20-17(23-16)22-13-6-8-26(9-7-13)31(29,30)14-10-21-24(4)12-14/h10-13H,6-9H2,1-5H3,(H,20,22,23).
What are the key properties of 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 448.55 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).