2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide

C29H24BrN5O — CID 135530624

IUPAC2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C29H23N5O.BrH/c30-29-31-27-26(28(35)32-29)33(17-20-10-13-24(14-11-20)22-6-2-1-3-7-22)19-34(27)18-21-12-15-23-8-4-5-9-25(23)16-21;/h1-16,19H,17-18H2,(H2-,30,31,32,35);1H
InChIKeyWDQPPFVCFFTYRF-UHFFFAOYSA-N
MW538.45 g/mol
LogP1.52
Rot. Bonds5

About 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide

2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide (PubChem CID 135530624) has the molecular formula C29H24BrN5O and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide.

Molecular Properties

Compound Name2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide
PubChem CID135530624
Molecular FormulaC29H24BrN5O
Molecular Weight538.45 g/mol
Exact Mass537.12
IUPAC Name2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C29H23N5O.BrH/c30-29-31-27-26(28(35)32-29)33(17-20-10-13-24(14-11-20)22-6-2-1-3-7-22)19-34(27)18-21-12-15-23-8-4-5-9-25(23)16-21;/h1-16,19H,17-18H2,(H2-,30,31,32,35);1H
InChIKeyWDQPPFVCFFTYRF-UHFFFAOYSA-N
XLogP1.52
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide?
The IUPAC name of 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide (CID 135530624) is 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide.
What is the SMILES notation for 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide?
The canonical SMILES for 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide is Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide?
The InChIKey is WDQPPFVCFFTYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O.BrH/c30-29-31-27-26(28(35)32-29)33(17-20-10-13-24(14-11-20)22-6-2-1-3-7-22)19-34(27)18-21-12-15-23-8-4-5-9-25(23)16-21;/h1-16,19H,17-18H2,(H2-,30,31,32,35);1H.
What are the key properties of 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide?
2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide has a molecular weight of 538.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide is sourced from PubChem (CID 135530624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).