6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one

C19H26N6O2 — CID 25071771

IUPAC6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CC)CC)cc3)c2n1
InChIInChI=1S/C19H26N6O2/c1-4-24(5-2)11-13-7-9-14(10-8-13)12-25-17-15(21-19(25)26)16(20)22-18(23-17)27-6-3/h7-10H,4-6,11-12H2,1-3H3,(H,21,26)(H2,20,22,23)
InChIKeyNBTBCLJGYGBHOS-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.99
Rot. Bonds8

About 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one

6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one (PubChem CID 25071771) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
PubChem CID25071771
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CC)CC)cc3)c2n1
InChIInChI=1S/C19H26N6O2/c1-4-24(5-2)11-13-7-9-14(10-8-13)12-25-17-15(21-19(25)26)16(20)22-18(23-17)27-6-3/h7-10H,4-6,11-12H2,1-3H3,(H,21,26)(H2,20,22,23)
InChIKeyNBTBCLJGYGBHOS-UHFFFAOYSA-N
XLogP1.99
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one (CID 25071771) is 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CC)CC)cc3)c2n1.
What is the InChIKey of 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one?
The InChIKey is NBTBCLJGYGBHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-4-24(5-2)11-13-7-9-14(10-8-13)12-25-17-15(21-19(25)26)16(20)22-18(23-17)27-6-3/h7-10H,4-6,11-12H2,1-3H3,(H,21,26)(H2,20,22,23).
What are the key properties of 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one?
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one has a molecular weight of 370.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one is sourced from PubChem (CID 25071771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).