6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one

C24H34N6O5 — CID 149184578

IUPAC6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one
SMILESNCCOCCOCCOCCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C24H34N6O5/c25-9-11-33-13-15-34-14-12-32-10-1-2-20(31)8-7-18-3-5-19(6-4-18)16-35-23-21-22(28-17-27-21)29-24(26)30-23/h3-6,17H,1-2,7-16,25H2,(H3,26,27,28,29,30)
InChIKeyXBPWPDRRJUXTKE-UHFFFAOYSA-N
MW486.57 g/mol
LogP1.80
Rot. Bonds18

About 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one

6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one (PubChem CID 149184578) has the molecular formula C24H34N6O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one.

Molecular Properties

Compound Name6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one
PubChem CID149184578
Molecular FormulaC24H34N6O5
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one
SMILESNCCOCCOCCOCCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C24H34N6O5/c25-9-11-33-13-15-34-14-12-32-10-1-2-20(31)8-7-18-3-5-19(6-4-18)16-35-23-21-22(28-17-27-21)29-24(26)30-23/h3-6,17H,1-2,7-16,25H2,(H3,26,27,28,29,30)
InChIKeyXBPWPDRRJUXTKE-UHFFFAOYSA-N
XLogP1.80
TPSA160.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-(2-aminoethyl)phenyl]methoxy]-7H-purin-2-amine
CID 146985461
(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium;(7-amino-9,9-dimethyl-2H-anthracen-2-yl)-[7-[2-(6-chlorohexoxy)ethoxy]-4-oxoheptyl]azanium
CID 161148608
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
CID 10107108
2-[2-(2-aminoethoxy)ethoxy]ethanamine;7H-purine-2,6-diamine
CID 175436087
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
CID 126713585
N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
CID 58107593
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
CID 123949645
6-[[4-[2-[2-[2-[2-[4-[[4-[[1-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)methoxy]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine
CID 58596756
2-chloro-6-[(4-chlorophenyl)methoxy]-7H-purine
CID 86188206
5-[(2-amino-7H-purin-6-yl)oxy]pentan-1-ol
CID 114216836
N-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]acetamide
CID 71462400

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one?
The IUPAC name of 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one (CID 149184578) is 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one.
What is the SMILES notation for 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one?
The canonical SMILES for 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one is NCCOCCOCCOCCCC(=O)CCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one?
The InChIKey is XBPWPDRRJUXTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5/c25-9-11-33-13-15-34-14-12-32-10-1-2-20(31)8-7-18-3-5-19(6-4-18)16-35-23-21-22(28-17-27-21)29-24(26)30-23/h3-6,17H,1-2,7-16,25H2,(H3,26,27,28,29,30).
What are the key properties of 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one?
6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one has a molecular weight of 486.57 g/mol, XLogP of 1.80, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one is sourced from PubChem (CID 149184578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).