1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione

C20H24N8O2 — CID 112797028

IUPAC1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCC(c3nnc4ccccn34)CC2)n(C)c1=O
InChIInChI=1S/C20H24N8O2/c1-24-18-16(19(29)25(2)20(24)30)27(13-21-18)12-11-26-9-6-14(7-10-26)17-23-22-15-5-3-4-8-28(15)17/h3-5,8,13-14H,6-7,9-12H2,1-2H3
InChIKeyVILFWRSMVLAPSO-UHFFFAOYSA-N
MW408.47 g/mol
LogP0.36
Rot. Bonds4

About 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione (PubChem CID 112797028) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione
PubChem CID112797028
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCC(c3nnc4ccccn34)CC2)n(C)c1=O
InChIInChI=1S/C20H24N8O2/c1-24-18-16(19(29)25(2)20(24)30)27(13-21-18)12-11-26-9-6-14(7-10-26)17-23-22-15-5-3-4-8-28(15)17/h3-5,8,13-14H,6-7,9-12H2,1-2H3
InChIKeyVILFWRSMVLAPSO-UHFFFAOYSA-N
XLogP0.36
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione (CID 112797028) is 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCN2CCC(c3nnc4ccccn34)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
The InChIKey is VILFWRSMVLAPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-24-18-16(19(29)25(2)20(24)30)27(13-21-18)12-11-26-9-6-14(7-10-26)17-23-22-15-5-3-4-8-28(15)17/h3-5,8,13-14H,6-7,9-12H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione has a molecular weight of 408.47 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 112797028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).