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

C18H24N8O3S — CID 177341123

IUPAC9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C18H24N8O3S/c1-23-11-14(9-20-23)30(28,29)25-7-5-12(6-8-25)21-17-19-10-15-16(22-17)26(13-3-4-13)18(27)24(15)2/h9-13H,3-8H2,1-2H3,(H,19,21,22)
InChIKeyROAPBZIXMYWJMT-UHFFFAOYSA-N
MW432.51 g/mol
LogP0.46
Rot. Bonds5

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

9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341123) has the molecular formula C18H24N8O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341123
Molecular FormulaC18H24N8O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C18H24N8O3S/c1-23-11-14(9-20-23)30(28,29)25-7-5-12(6-8-25)21-17-19-10-15-16(22-17)26(13-3-4-13)18(27)24(15)2/h9-13H,3-8H2,1-2H3,(H,19,21,22)
InChIKeyROAPBZIXMYWJMT-UHFFFAOYSA-N
XLogP0.46
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341123) is 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CC3)c(=O)n4C)CC2)cn1.
What is the InChIKey of 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is ROAPBZIXMYWJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3S/c1-23-11-14(9-20-23)30(28,29)25-7-5-12(6-8-25)21-17-19-10-15-16(22-17)26(13-3-4-13)18(27)24(15)2/h9-13H,3-8H2,1-2H3,(H,19,21,22).
What are the key properties of 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 432.51 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).