8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C22H29N5O3 — CID 3074188

IUPAC8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OCCCCN)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C22H29N5O3/c1-4-26-20-19(21(28)27(5-2)22(26)29)25(3)18(24-20)13-10-16-8-11-17(12-9-16)30-15-7-6-14-23/h8-13H,4-7,14-15,23H2,1-3H3
InChIKeyRYAFOCGNXMGNMS-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.22
Rot. Bonds9

About 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 3074188) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID3074188
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OCCCCN)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C22H29N5O3/c1-4-26-20-19(21(28)27(5-2)22(26)29)25(3)18(24-20)13-10-16-8-11-17(12-9-16)30-15-7-6-14-23/h8-13H,4-7,14-15,23H2,1-3H3
InChIKeyRYAFOCGNXMGNMS-UHFFFAOYSA-N
XLogP2.22
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 3074188) is 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3ccc(OCCCCN)cc3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is RYAFOCGNXMGNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-26-20-19(21(28)27(5-2)22(26)29)25(3)18(24-20)13-10-16-8-11-17(12-9-16)30-15-7-6-14-23/h8-13H,4-7,14-15,23H2,1-3H3.
What are the key properties of 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 411.51 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 3074188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).