6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one

C29H48N8O2 — CID 25072723

IUPAC6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CCN(CC)CC)CCN(CC)CC)cc3)c2n1
InChIInChI=1S/C29H48N8O2/c1-6-11-20-39-28-32-26(30)25-27(33-28)37(29(38)31-25)22-24-14-12-23(13-15-24)21-36(18-16-34(7-2)8-3)19-17-35(9-4)10-5/h12-15H,6-11,16-22H2,1-5H3,(H,31,38)(H2,30,32,33)
InChIKeyPIGTVMIISYRZKE-UHFFFAOYSA-N
MW540.76 g/mol
LogP3.41
Rot. Bonds18

About 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one

6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 25072723) has the molecular formula C29H48N8O2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID25072723
Molecular FormulaC29H48N8O2
Molecular Weight540.76 g/mol
Exact Mass540.39
IUPAC Name6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CCN(CC)CC)CCN(CC)CC)cc3)c2n1
InChIInChI=1S/C29H48N8O2/c1-6-11-20-39-28-32-26(30)25-27(33-28)37(29(38)31-25)22-24-14-12-23(13-15-24)21-36(18-16-34(7-2)8-3)19-17-35(9-4)10-5/h12-15H,6-11,16-22H2,1-5H3,(H,31,38)(H2,30,32,33)
InChIKeyPIGTVMIISYRZKE-UHFFFAOYSA-N
XLogP3.41
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one with MolForge

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Related Compounds

6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 59281126
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
CID 23158773
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one (CID 25072723) is 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(CCN(CC)CC)CCN(CC)CC)cc3)c2n1.
What is the InChIKey of 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is PIGTVMIISYRZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N8O2/c1-6-11-20-39-28-32-26(30)25-27(33-28)37(29(38)31-25)22-24-14-12-23(13-15-24)21-36(18-16-34(7-2)8-3)19-17-35(9-4)10-5/h12-15H,6-11,16-22H2,1-5H3,(H,31,38)(H2,30,32,33).
What are the key properties of 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 540.76 g/mol, XLogP of 3.41, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 25072723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).