2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide

C23H30N6O3S — CID 649970

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30N6O3S/c1-4-12-29-19-20(26(2)23(32)27(3)21(19)31)25-22(29)33-15-18(30)24-16-10-6-7-11-17(16)28-13-8-5-9-14-28/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,24,30)
InChIKeyNNILYJTZTWGWRW-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.56
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide (PubChem CID 649970) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide
PubChem CID649970
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30N6O3S/c1-4-12-29-19-20(26(2)23(32)27(3)21(19)31)25-22(29)33-15-18(30)24-16-10-6-7-11-17(16)28-13-8-5-9-14-28/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,24,30)
InChIKeyNNILYJTZTWGWRW-UHFFFAOYSA-N
XLogP2.56
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide (CID 649970) is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide is CCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
The InChIKey is NNILYJTZTWGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-4-12-29-19-20(26(2)23(32)27(3)21(19)31)25-22(29)33-15-18(30)24-16-10-6-7-11-17(16)28-13-8-5-9-14-28/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,24,30).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide has a molecular weight of 470.60 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 649970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).