methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate

C29H38N10O4 — CID 178057860

IUPACmethyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCNC6)CC4)cc3C(=O)OC)c2n1
InChIInChI=1S/C29H38N10O4/c1-3-4-13-43-28-33-24(30)23-26(34-28)39(29(41)32-23)17-20-6-5-18(14-21(20)27(40)42-2)16-37-10-7-19(8-11-37)25-36-35-22-15-31-9-12-38(22)25/h5-6,14,19,31H,3-4,7-13,15-17H2,1-2H3,(H,32,41)(H2,30,33,34)
InChIKeyUYJGCLJSAWINOT-UHFFFAOYSA-N
MW590.69 g/mol
LogP1.79
Rot. Bonds10

About methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate

methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate (PubChem CID 178057860) has the molecular formula C29H38N10O4 and a molecular weight of 590.69 g/mol. Its IUPAC name is methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate
PubChem CID178057860
Molecular FormulaC29H38N10O4
Molecular Weight590.69 g/mol
Exact Mass590.31
IUPAC Namemethyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCNC6)CC4)cc3C(=O)OC)c2n1
InChIInChI=1S/C29H38N10O4/c1-3-4-13-43-28-33-24(30)23-26(34-28)39(29(41)32-23)17-20-6-5-18(14-21(20)27(40)42-2)16-37-10-7-19(8-11-37)25-36-35-22-15-31-9-12-38(22)25/h5-6,14,19,31H,3-4,7-13,15-17H2,1-2H3,(H,32,41)(H2,30,33,34)
InChIKeyUYJGCLJSAWINOT-UHFFFAOYSA-N
XLogP1.79
TPSA171.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxycarbonylphenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 178057779
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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
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
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
(2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 178057771
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;2-aminooxy-N-butylacetamide
CID 162737260
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate (CID 178057860) is methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCNC6)CC4)cc3C(=O)OC)c2n1.
What is the InChIKey of methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate?
The InChIKey is UYJGCLJSAWINOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N10O4/c1-3-4-13-43-28-33-24(30)23-26(34-28)39(29(41)32-23)17-20-6-5-18(14-21(20)27(40)42-2)16-37-10-7-19(8-11-37)25-36-35-22-15-31-9-12-38(22)25/h5-6,14,19,31H,3-4,7-13,15-17H2,1-2H3,(H,32,41)(H2,30,33,34).
What are the key properties of methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate?
methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate has a molecular weight of 590.69 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 178057860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).