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

C32H52N10O5 — CID 162737260

IUPAC2-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
SMILESCCCCNC(=O)CON.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)CN)CC4)cc3)c2n1
InChIInChI=1S/C26H38N8O3.C6H14N2O2/c1-2-3-14-37-25-31-23(28)22-24(32-25)34(26(36)30-22)17-20-6-4-19(5-7-20)16-33-12-9-18(10-13-33)8-11-29-21(35)15-27;1-2-3-4-8-6(9)5-10-7/h4-7,18H,2-3,8-17,27H2,1H3,(H,29,35)(H,30,36)(H2,28,31,32);2-5,7H2,1H3,(H,8,9)
InChIKeyGJYRYWJSFHHSRA-UHFFFAOYSA-N
MW656.83 g/mol
LogP1.40
Rot. Bonds17

About 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

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 (PubChem CID 162737260) has the molecular formula C32H52N10O5 and a molecular weight of 656.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162737260
Molecular FormulaC32H52N10O5
Molecular Weight656.83 g/mol
Exact Mass656.41
IUPAC Name2-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
SMILESCCCCNC(=O)CON.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)CN)CC4)cc3)c2n1
InChIInChI=1S/C26H38N8O3.C6H14N2O2/c1-2-3-14-37-25-31-23(28)22-24(32-25)34(26(36)30-22)17-20-6-4-19(5-7-20)16-33-12-9-18(10-13-33)8-11-29-21(35)15-27;1-2-3-4-8-6(9)5-10-7/h4-7,18H,2-3,8-17,27H2,1H3,(H,29,35)(H,30,36)(H2,28,31,32);2-5,7H2,1H3,(H,8,9)
InChIKeyGJYRYWJSFHHSRA-UHFFFAOYSA-N
XLogP1.40
TPSA221.53 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)CON.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)CN)CC4)cc3)c2n1.
What is the InChIKey of 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?
The InChIKey is GJYRYWJSFHHSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O3.C6H14N2O2/c1-2-3-14-37-25-31-23(28)22-24(32-25)34(26(36)30-22)17-20-6-4-19(5-7-20)16-33-12-9-18(10-13-33)8-11-29-21(35)15-27;1-2-3-4-8-6(9)5-10-7/h4-7,18H,2-3,8-17,27H2,1H3,(H,29,35)(H,30,36)(H2,28,31,32);2-5,7H2,1H3,(H,8,9).
What are the key properties of 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?
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 has a molecular weight of 656.83 g/mol, XLogP of 1.40, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162737260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).