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

C34H46N10O6 — CID 178057779

IUPACtert-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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCN(C(=O)OC(C)(C)C)C6)CC4)cc3C(=O)OC)c2n1
InChIInChI=1S/C34H46N10O6/c1-6-7-16-49-31-37-27(35)26-29(38-31)44(32(46)36-26)19-23-9-8-21(17-24(23)30(45)48-5)18-41-12-10-22(11-13-41)28-40-39-25-20-42(14-15-43(25)28)33(47)50-34(2,3)4/h8-9,17,22H,6-7,10-16,18-20H2,1-5H3,(H,36,46)(H2,35,37,38)
InChIKeyOUNUFPHTOFXXAY-UHFFFAOYSA-N
MW690.81 g/mol
LogP3.44
Rot. Bonds10

About 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

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 (PubChem CID 178057779) has the molecular formula C34H46N10O6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178057779
Molecular FormulaC34H46N10O6
Molecular Weight690.81 g/mol
Exact Mass690.36
IUPAC Nametert-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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCN(C(=O)OC(C)(C)C)C6)CC4)cc3C(=O)OC)c2n1
InChIInChI=1S/C34H46N10O6/c1-6-7-16-49-31-37-27(35)26-29(38-31)44(32(46)36-26)19-23-9-8-21(17-24(23)30(45)48-5)18-41-12-10-22(11-13-41)28-40-39-25-20-42(14-15-43(25)28)33(47)50-34(2,3)4/h8-9,17,22H,6-7,10-16,18-20H2,1-5H3,(H,36,46)(H2,35,37,38)
InChIKeyOUNUFPHTOFXXAY-UHFFFAOYSA-N
XLogP3.44
TPSA188.61 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[4-[[[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]-hydroxymethoxy]methyl]phenyl]-2-[[2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-5-(carbamoylamino)pentanamide
CID 178057756
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
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
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline
CID 162737219
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
5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
CID 162737193
tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
CID 162737130

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5nnc6n5CCN(C(=O)OC(C)(C)C)C6)CC4)cc3C(=O)OC)c2n1.
What is the InChIKey of 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?
The InChIKey is OUNUFPHTOFXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N10O6/c1-6-7-16-49-31-37-27(35)26-29(38-31)44(32(46)36-26)19-23-9-8-21(17-24(23)30(45)48-5)18-41-12-10-22(11-13-41)28-40-39-25-20-42(14-15-43(25)28)33(47)50-34(2,3)4/h8-9,17,22H,6-7,10-16,18-20H2,1-5H3,(H,36,46)(H2,35,37,38).
What are the key properties of 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?
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 has a molecular weight of 690.81 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178057779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).