1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide

C19H24N8O3S — CID 3404507

IUPAC1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide
SMILESCn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2ncccn2)n(C)c1=O
InChIInChI=1S/C19H24N8O3S/c1-24-15-13(16(29)25(2)19(24)30)27(10-11-31-17-21-6-3-7-22-17)18(23-15)26-8-4-12(5-9-26)14(20)28/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,20,28)
InChIKeySQGLOBWSCURHFG-UHFFFAOYSA-N
MW444.52 g/mol
LogP-0.28
Rot. Bonds6

About 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide

1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide (PubChem CID 3404507) has the molecular formula C19H24N8O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide
PubChem CID3404507
Molecular FormulaC19H24N8O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC Name1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide
SMILESCn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2ncccn2)n(C)c1=O
InChIInChI=1S/C19H24N8O3S/c1-24-15-13(16(29)25(2)19(24)30)27(10-11-31-17-21-6-3-7-22-17)18(23-15)26-8-4-12(5-9-26)14(20)28/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,20,28)
InChIKeySQGLOBWSCURHFG-UHFFFAOYSA-N
XLogP-0.28
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide (CID 3404507) is 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide is Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2ncccn2)n(C)c1=O.
What is the InChIKey of 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide?
The InChIKey is SQGLOBWSCURHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O3S/c1-24-15-13(16(29)25(2)19(24)30)27(10-11-31-17-21-6-3-7-22-17)18(23-15)26-8-4-12(5-9-26)14(20)28/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,20,28).
What are the key properties of 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide?
1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3404507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).