N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine

C23H17F2N11O2 — CID 69242790

IUPACN-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine
SMILESCc1ccc(Nc2ncnc3nc[nH]c23)c(F)c1.O=[N+]([O-])c1ccc(F)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H10FN5.C11H7FN6O2/c1-7-2-3-9(8(13)4-7)18-12-10-11(15-5-14-10)16-6-17-12;12-7-2-1-6(18(19)20)3-8(7)17-11-9-10(14-4-13-9)15-5-16-11/h2-6H,1H3,(H2,14,15,16,17,18);1-5H,(H2,13,14,15,16,17)
InChIKeyVBFDMUIKBXPJRX-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.69
Rot. Bonds5

About N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine

N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine (PubChem CID 69242790) has the molecular formula C23H17F2N11O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine
PubChem CID69242790
Molecular FormulaC23H17F2N11O2
Molecular Weight517.46 g/mol
Exact Mass517.15
IUPAC NameN-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine
SMILESCc1ccc(Nc2ncnc3nc[nH]c23)c(F)c1.O=[N+]([O-])c1ccc(F)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H10FN5.C11H7FN6O2/c1-7-2-3-9(8(13)4-7)18-12-10-11(15-5-14-10)16-6-17-12;12-7-2-1-6(18(19)20)3-8(7)17-11-9-10(14-4-13-9)15-5-16-11/h2-6H,1H3,(H2,14,15,16,17,18);1-5H,(H2,13,14,15,16,17)
InChIKeyVBFDMUIKBXPJRX-UHFFFAOYSA-N
XLogP4.69
TPSA176.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine
CID 69242792
N-(2-bromo-4-methylphenyl)-7H-purin-6-amine
CID 69241841
N-(2,3,4-trifluorophenyl)-7H-purin-6-amine
CID 69242349
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
CID 108778162
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
2-N-ethyl-6-N-(2-fluoro-5-methylphenyl)-7H-purine-2,6-diamine
CID 114783352
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
6-(2-fluoro-5-methylphenyl)-7H-purine
CID 56859242
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine (CID 69242790) is N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine is Cc1ccc(Nc2ncnc3nc[nH]c23)c(F)c1.O=[N+]([O-])c1ccc(F)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine?
The InChIKey is VBFDMUIKBXPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5.C11H7FN6O2/c1-7-2-3-9(8(13)4-7)18-12-10-11(15-5-14-10)16-6-17-12;12-7-2-1-6(18(19)20)3-8(7)17-11-9-10(14-4-13-9)15-5-16-11/h2-6H,1H3,(H2,14,15,16,17,18);1-5H,(H2,13,14,15,16,17).
What are the key properties of N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine?
N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine has a molecular weight of 517.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine;N-(2-fluoro-5-nitrophenyl)-7H-purin-6-amine is sourced from PubChem (CID 69242790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).