N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C40H44N8O4 — CID 177376043

IUPACN-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCCCCCN(Cc3ccccn3)Cc3ccccn3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C40H44N8O4/c1-3-52-32-21-19-29(20-22-32)37-44-36(35-38(46-37)48(40(50)45-35)33-17-7-8-18-34(33)51-2)39(49)43-25-11-5-4-6-14-26-47(27-30-15-9-12-23-41-30)28-31-16-10-13-24-42-31/h7-10,12-13,15-24H,3-6,11,14,25-28H2,1-2H3,(H,43,49)(H,45,50)
InChIKeyGJHMOKWGGDHYOP-UHFFFAOYSA-N
MW700.84 g/mol
LogP6.36
Rot. Bonds18

About N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 177376043) has the molecular formula C40H44N8O4 and a molecular weight of 700.84 g/mol. Its IUPAC name is N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound NameN-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID177376043
Molecular FormulaC40H44N8O4
Molecular Weight700.84 g/mol
Exact Mass700.35
IUPAC NameN-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCCCCCN(Cc3ccccn3)Cc3ccccn3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C40H44N8O4/c1-3-52-32-21-19-29(20-22-32)37-44-36(35-38(46-37)48(40(50)45-35)33-17-7-8-18-34(33)51-2)39(49)43-25-11-5-4-6-14-26-47(27-30-15-9-12-23-41-30)28-31-16-10-13-24-42-31/h7-10,12-13,15-24H,3-6,11,14,25-28H2,1-2H3,(H,43,49)(H,45,50)
InChIKeyGJHMOKWGGDHYOP-UHFFFAOYSA-N
XLogP6.36
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
5-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-6-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 130340370
9-(2,4-dimethoxyphenyl)-8-oxo-2-(4-phenylmethoxyphenyl)-7H-purine-6-carboxamide
CID 16822606
methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate
CID 150552575
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817
2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196943
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate
CID 57474700
9-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135680402
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
CID 174957217
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160

Frequently Asked Questions

What is the IUPAC name of N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 177376043) is N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(=O)NCCCCCCCN(Cc3ccccn3)Cc3ccccn3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is GJHMOKWGGDHYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8O4/c1-3-52-32-21-19-29(20-22-32)37-44-36(35-38(46-37)48(40(50)45-35)33-17-7-8-18-34(33)51-2)39(49)43-25-11-5-4-6-14-26-47(27-30-15-9-12-23-41-30)28-31-16-10-13-24-42-31/h7-10,12-13,15-24H,3-6,11,14,25-28H2,1-2H3,(H,43,49)(H,45,50).
What are the key properties of N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 700.84 g/mol, XLogP of 6.36, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 177376043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).