N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide

C23H20N8O — CID 170040609

IUPACN-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide
SMILESNc1ncnc2c1ncn2-c1ccc(CNC(=O)c2cncn2Cc2ccccc2)cc1
InChIInChI=1S/C23H20N8O/c24-21-20-22(28-13-27-21)31(15-29-20)18-8-6-16(7-9-18)10-26-23(32)19-11-25-14-30(19)12-17-4-2-1-3-5-17/h1-9,11,13-15H,10,12H2,(H,26,32)(H2,24,27,28)
InChIKeyMYXFBTIJNPEHQZ-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.57
Rot. Bonds6

About N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide

N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide (PubChem CID 170040609) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide
PubChem CID170040609
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC NameN-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide
SMILESNc1ncnc2c1ncn2-c1ccc(CNC(=O)c2cncn2Cc2ccccc2)cc1
InChIInChI=1S/C23H20N8O/c24-21-20-22(28-13-27-21)31(15-29-20)18-8-6-16(7-9-18)10-26-23(32)19-11-25-14-30(19)12-17-4-2-1-3-5-17/h1-9,11,13-15H,10,12H2,(H,26,32)(H2,24,27,28)
InChIKeyMYXFBTIJNPEHQZ-UHFFFAOYSA-N
XLogP2.57
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide
CID 169300432
N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 169300445
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
3-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 49086261
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518191
N-[(4-carbamoylphenyl)methyl]-3-(4-fluorophenyl)imidazole-4-carboxamide
CID 47007581
(2R)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanamide
CID 71578214
N'-(6-amino-9-benzylpurin-8-yl)acetohydrazide
CID 91927535
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
2-(6-aminopurin-9-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 166197352
N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]indolizine-3-carboxamide
CID 162638492
3-(4-fluorophenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide
CID 56552112

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide?
The IUPAC name of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide (CID 170040609) is N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide.
What is the SMILES notation for N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide?
The canonical SMILES for N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide is Nc1ncnc2c1ncn2-c1ccc(CNC(=O)c2cncn2Cc2ccccc2)cc1.
What is the InChIKey of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide?
The InChIKey is MYXFBTIJNPEHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c24-21-20-22(28-13-27-21)31(15-29-20)18-8-6-16(7-9-18)10-26-23(32)19-11-25-14-30(19)12-17-4-2-1-3-5-17/h1-9,11,13-15H,10,12H2,(H,26,32)(H2,24,27,28).
What are the key properties of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide?
N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide is sourced from PubChem (CID 170040609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).