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

C25H30N8O4 — CID 147547385

IUPAC3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN(C)C(=O)CCOCCN)cc4)nc3)c2n1
InChIInChI=1S/C25H30N8O4/c1-16-29-23(27)22-24(30-16)33(25(35)31-22)15-18-5-8-20(28-13-18)37-19-6-3-17(4-7-19)14-32(2)21(34)9-11-36-12-10-26/h3-8,13H,9-12,14-15,26H2,1-2H3,(H,31,35)(H2,27,29,30)
InChIKeyFQCGTDUAZOYZGR-UHFFFAOYSA-N
MW506.57 g/mol
LogP1.57
Rot. Bonds11

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

3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide (PubChem CID 147547385) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-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-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
PubChem CID147547385
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN(C)C(=O)CCOCCN)cc4)nc3)c2n1
InChIInChI=1S/C25H30N8O4/c1-16-29-23(27)22-24(30-16)33(25(35)31-22)15-18-5-8-20(28-13-18)37-19-6-3-17(4-7-19)14-32(2)21(34)9-11-36-12-10-26/h3-8,13H,9-12,14-15,26H2,1-2H3,(H,31,35)(H2,27,29,30)
InChIKeyFQCGTDUAZOYZGR-UHFFFAOYSA-N
XLogP1.57
TPSA167.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 51.57
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

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
6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 159913053
N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide
CID 155057023
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide
CID 159104013
6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702403
methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride
CID 172861753
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide
CID 161210813
6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one
CID 158747086
6-amino-2-methyl-9-[[4-[[6-[(piperidin-4-ylamino)methyl]-2-pyridinyl]oxy]phenyl]methyl]-7H-purin-8-one
CID 159807240
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-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-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide (CID 147547385) is 3-(2-aminoethoxy)-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-aminoethoxy)-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-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN(C)C(=O)CCOCCN)cc4)nc3)c2n1.
What is the InChIKey of 3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide?
The InChIKey is FQCGTDUAZOYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-16-29-23(27)22-24(30-16)33(25(35)31-22)15-18-5-8-20(28-13-18)37-19-6-3-17(4-7-19)14-32(2)21(34)9-11-36-12-10-26/h3-8,13H,9-12,14-15,26H2,1-2H3,(H,31,35)(H2,27,29,30).
What are the key properties of 3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide?
3-(2-aminoethoxy)-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 506.57 g/mol, XLogP of 1.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-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 147547385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).