6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one

C22H33N7O3 — CID 170741683

IUPAC6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3=C(OC)CC(CN4CCNCC4)C=C3)c2n1
InChIInChI=1S/C22H33N7O3/c1-3-4-11-32-21-26-19(23)18-20(27-21)29(22(30)25-18)14-16-6-5-15(12-17(16)31-2)13-28-9-7-24-8-10-28/h5-6,15,24H,3-4,7-14H2,1-2H3,(H,25,30)(H2,23,26,27)
InChIKeyOHWWVPQEOZFTKG-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.26
Rot. Bonds9

About 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one (PubChem CID 170741683) has the molecular formula C22H33N7O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one
PubChem CID170741683
Molecular FormulaC22H33N7O3
Molecular Weight443.55 g/mol
Exact Mass443.26
IUPAC Name6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3=C(OC)CC(CN4CCNCC4)C=C3)c2n1
InChIInChI=1S/C22H33N7O3/c1-3-4-11-32-21-26-19(23)18-20(27-21)29(22(30)25-18)14-16-6-5-15(12-17(16)31-2)13-28-9-7-24-8-10-28/h5-6,15,24H,3-4,7-14H2,1-2H3,(H,25,30)(H2,23,26,27)
InChIKeyOHWWVPQEOZFTKG-UHFFFAOYSA-N
XLogP1.26
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
CID 165101084
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 25172452
6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one
CID 164596670
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-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one (CID 170741683) is 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CC3=C(OC)CC(CN4CCNCC4)C=C3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one?
The InChIKey is OHWWVPQEOZFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O3/c1-3-4-11-32-21-26-19(23)18-20(27-21)29(22(30)25-18)14-16-6-5-15(12-17(16)31-2)13-28-9-7-24-8-10-28/h5-6,15,24H,3-4,7-14H2,1-2H3,(H,25,30)(H2,23,26,27).
What are the key properties of 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one has a molecular weight of 443.55 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 170741683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).