N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine

C20H18N7+ — CID 123434309

IUPACN-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1[nH]c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C20H17N7/c1-13(25-19-17-18(22-11-21-17)23-12-24-19)20-26-15-9-5-6-10-16(15)27(20)14-7-3-2-4-8-14/h2-13H,1H3,(H2,21,22,23,24,25)/p+1
InChIKeyLQYUSRKFUUBCOO-UHFFFAOYSA-O
MW356.41 g/mol
LogP3.28
Rot. Bonds4

About N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine

N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine (PubChem CID 123434309) has the molecular formula C20H18N7+ and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine
PubChem CID123434309
Molecular FormulaC20H18N7+
Molecular Weight356.41 g/mol
Exact Mass356.16
IUPAC NameN-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1[nH]c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C20H17N7/c1-13(25-19-17-18(22-11-21-17)23-12-24-19)20-26-15-9-5-6-10-16(15)27(20)14-7-3-2-4-8-14/h2-13H,1H3,(H2,21,22,23,24,25)/p+1
InChIKeyLQYUSRKFUUBCOO-UHFFFAOYSA-O
XLogP3.28
TPSA86.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
N-[(1R)-1-phenylethyl]-1H-imidazo[4,5-c]pyridin-4-amine;N-[(1R)-1-phenylethyl]-7H-purin-6-amine;N-(2-phenylpropyl)-7H-purin-6-amine
CID 164967090
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-7H-purin-6-amine
CID 69097613
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 70922429
N-[(1R)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[(1S)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 158562573
1-phenyl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 63761376
3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70979544
N-[1-(6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 67511498
N-but-3-yn-2-yl-7H-purin-6-amine
CID 114417890
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
2-[1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922260

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine (CID 123434309) is N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1[nH]c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine?
The InChIKey is LQYUSRKFUUBCOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N7/c1-13(25-19-17-18(22-11-21-17)23-12-24-19)20-26-15-9-5-6-10-16(15)27(20)14-7-3-2-4-8-14/h2-13H,1H3,(H2,21,22,23,24,25)/p+1.
What are the key properties of N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine?
N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine has a molecular weight of 356.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 123434309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).