1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione

C22H29N5O4 — CID 175350880

IUPAC1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OCCOC(C)C)nc3)n2C)n(CC)c1=O
InChIInChI=1S/C22H29N5O4/c1-6-26-20-19(21(28)27(7-2)22(26)29)25(5)17(24-20)10-8-16-9-11-18(23-14-16)31-13-12-30-15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3
InChIKeyYSCUIIBHLPQTLN-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.31
Rot. Bonds9

About 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione

1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione (PubChem CID 175350880) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione
PubChem CID175350880
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OCCOC(C)C)nc3)n2C)n(CC)c1=O
InChIInChI=1S/C22H29N5O4/c1-6-26-20-19(21(28)27(7-2)22(26)29)25(5)17(24-20)10-8-16-9-11-18(23-14-16)31-13-12-30-15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3
InChIKeyYSCUIIBHLPQTLN-UHFFFAOYSA-N
XLogP2.31
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione (CID 175350880) is 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3ccc(OCCOC(C)C)nc3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione?
The InChIKey is YSCUIIBHLPQTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-6-26-20-19(21(28)27(7-2)22(26)29)25(5)17(24-20)10-8-16-9-11-18(23-14-16)31-13-12-30-15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3.
What are the key properties of 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione?
1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione has a molecular weight of 427.51 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione is sourced from PubChem (CID 175350880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).