3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide

C33H44N8O8 — CID 159048868

IUPAC3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
SMILESCC(=O)NCCOCCOCCOCCOCCC(=O)N(C)Cc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cc1
InChIInChI=1S/C33H44N8O8/c1-23-37-31(34)30-32(38-23)41(33(44)39-30)22-26-6-9-28(36-20-26)49-27-7-4-25(5-8-27)21-40(3)29(43)10-12-45-14-16-47-18-19-48-17-15-46-13-11-35-24(2)42/h4-9,20H,10-19,21-22H2,1-3H3,(H,35,42)(H,39,44)(H2,34,37,38)
InChIKeyVBVLECCBHMJWML-UHFFFAOYSA-N
MW680.76 g/mol
LogP1.80
Rot. Bonds21

About 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide

3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide (PubChem CID 159048868) has the molecular formula C33H44N8O8 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
PubChem CID159048868
Molecular FormulaC33H44N8O8
Molecular Weight680.76 g/mol
Exact Mass680.33
IUPAC Name3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
SMILESCC(=O)NCCOCCOCCOCCOCCC(=O)N(C)Cc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cc1
InChIInChI=1S/C33H44N8O8/c1-23-37-31(34)30-32(38-23)41(33(44)39-30)22-26-6-9-28(36-20-26)49-27-7-4-25(5-8-27)21-40(3)29(43)10-12-45-14-16-47-18-19-48-17-15-46-13-11-35-24(2)42/h4-9,20H,10-19,21-22H2,1-3H3,(H,35,42)(H,39,44)(H2,34,37,38)
InChIKeyVBVLECCBHMJWML-UHFFFAOYSA-N
XLogP1.80
TPSA198.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide with MolForge

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Related Compounds

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CID 155520438
1-(2-Amino-4-pyridinyl)-3-[3-methyl-5-[4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one
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1-(2-Amino-4-pyridinyl)-3-[5-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-methylpentyl]imidazolidin-2-one
CID 155562012
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-morpholinoethylamino)-7H-purin-8(9H)-one
CID 16064250
6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
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6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071150
7-(2,6-difluorobenzyl)-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565134
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6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide?
The IUPAC name of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide (CID 159048868) is 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide?
The canonical SMILES for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide is CC(=O)NCCOCCOCCOCCOCCC(=O)N(C)Cc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cc1.
What is the InChIKey of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide?
The InChIKey is VBVLECCBHMJWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O8/c1-23-37-31(34)30-32(38-23)41(33(44)39-30)22-26-6-9-28(36-20-26)49-27-7-4-25(5-8-27)21-40(3)29(43)10-12-45-14-16-47-18-19-48-17-15-46-13-11-35-24(2)42/h4-9,20H,10-19,21-22H2,1-3H3,(H,35,42)(H,39,44)(H2,34,37,38).
What are the key properties of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide?
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide has a molecular weight of 680.76 g/mol, XLogP of 1.80, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide is sourced from PubChem (CID 159048868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).