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

C21H28F2N8O3S — CID 177341164

IUPAC9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCC(F)(F)CC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C21H28F2N8O3S/c1-28-13-16(11-25-28)35(33,34)30-9-5-14(6-10-30)26-19-24-12-17-18(27-19)31(20(32)29(17)2)15-3-7-21(22,23)8-4-15/h11-15H,3-10H2,1-2H3,(H,24,26,27)
InChIKeyAHIGIRHZGVNNQS-UHFFFAOYSA-N
MW510.57 g/mol
LogP1.88
Rot. Bonds5

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

9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341164) has the molecular formula C21H28F2N8O3S and a molecular weight of 510.57 g/mol. Its IUPAC name is 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341164
Molecular FormulaC21H28F2N8O3S
Molecular Weight510.57 g/mol
Exact Mass510.20
IUPAC Name9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCC(F)(F)CC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C21H28F2N8O3S/c1-28-13-16(11-25-28)35(33,34)30-9-5-14(6-10-30)26-19-24-12-17-18(27-19)31(20(32)29(17)2)15-3-7-21(22,23)8-4-15/h11-15H,3-10H2,1-2H3,(H,24,26,27)
InChIKeyAHIGIRHZGVNNQS-UHFFFAOYSA-N
XLogP1.88
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341164) is 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCC(F)(F)CC3)c(=O)n4C)CC2)cn1.
What is the InChIKey of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is AHIGIRHZGVNNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N8O3S/c1-28-13-16(11-25-28)35(33,34)30-9-5-14(6-10-30)26-19-24-12-17-18(27-19)31(20(32)29(17)2)15-3-7-21(22,23)8-4-15/h11-15H,3-10H2,1-2H3,(H,24,26,27).
What are the key properties of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 510.57 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-difluorocyclohexyl)-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).