8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione

C16H14ClN7O3 — CID 68517765

IUPAC8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc(Cl)[nH]c2c(=O)n1CCCCc1nc(-c2ccccn2)no1
InChIInChI=1S/C16H14ClN7O3/c17-15-20-11-13(21-15)22-16(26)24(14(11)25)8-4-2-6-10-19-12(23-27-10)9-5-1-3-7-18-9/h1,3,5,7H,2,4,6,8H2,(H,20,21)(H,22,26)
InChIKeyFGZYWLOPCHSHLR-UHFFFAOYSA-N
MW387.79 g/mol
LogP1.53
Rot. Bonds6

About 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione

8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione (PubChem CID 68517765) has the molecular formula C16H14ClN7O3 and a molecular weight of 387.79 g/mol. Its IUPAC name is 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione
PubChem CID68517765
Molecular FormulaC16H14ClN7O3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Name8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc(Cl)[nH]c2c(=O)n1CCCCc1nc(-c2ccccn2)no1
InChIInChI=1S/C16H14ClN7O3/c17-15-20-11-13(21-15)22-16(26)24(14(11)25)8-4-2-6-10-19-12(23-27-10)9-5-1-3-7-18-9/h1,3,5,7H,2,4,6,8H2,(H,20,21)(H,22,26)
InChIKeyFGZYWLOPCHSHLR-UHFFFAOYSA-N
XLogP1.53
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione (CID 68517765) is 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc(Cl)[nH]c2c(=O)n1CCCCc1nc(-c2ccccn2)no1.
What is the InChIKey of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is FGZYWLOPCHSHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O3/c17-15-20-11-13(21-15)22-16(26)24(14(11)25)8-4-2-6-10-19-12(23-27-10)9-5-1-3-7-18-9/h1,3,5,7H,2,4,6,8H2,(H,20,21)(H,22,26).
What are the key properties of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione?
8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 387.79 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 68517765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).