6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

C21H29N7O3 — CID 25172452

IUPAC6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCNCC4)c3)c2n1
InChIInChI=1S/C21H29N7O3/c1-30-10-11-31-20-25-18(22)17-19(26-20)28(21(29)24-17)14-16-5-2-4-15(12-16)13-27-8-3-6-23-7-9-27/h2,4-5,12,23H,3,6-11,13-14H2,1H3,(H,24,29)(H2,22,25,26)
InChIKeyFJWIESKQXAIWHK-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.57
Rot. Bonds8

About 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (PubChem CID 25172452) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
PubChem CID25172452
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCNCC4)c3)c2n1
InChIInChI=1S/C21H29N7O3/c1-30-10-11-31-20-25-18(22)17-19(26-20)28(21(29)24-17)14-16-5-2-4-15(12-16)13-27-8-3-6-23-7-9-27/h2,4-5,12,23H,3,6-11,13-14H2,1H3,(H,24,29)(H2,22,25,26)
InChIKeyFJWIESKQXAIWHK-UHFFFAOYSA-N
XLogP0.57
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
CID 142784096
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 24900208
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate
CID 90813658
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane
CID 158969261
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (CID 25172452) is 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCNCC4)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The InChIKey is FJWIESKQXAIWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-30-10-11-31-20-25-18(22)17-19(26-20)28(21(29)24-17)14-16-5-2-4-15(12-16)13-27-8-3-6-23-7-9-27/h2,4-5,12,23H,3,6-11,13-14H2,1H3,(H,24,29)(H2,22,25,26).
What are the key properties of 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one has a molecular weight of 427.51 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 25172452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).