N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine

C24H19BrFN7O — CID 126622471

IUPACN-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4ccc(F)c(C)n4)nc32)cc1
InChIInChI=1S/C24H19BrFN7O/c1-14-18(26)7-8-19(29-14)22-31-23(30-16-9-10-27-20(25)11-16)21-24(32-22)33(13-28-21)12-15-3-5-17(34-2)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,30,31,32)
InChIKeyRFIIZRKNYYOARP-UHFFFAOYSA-N
MW520.37 g/mol
LogP5.29
Rot. Bonds6

About N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 126622471) has the molecular formula C24H19BrFN7O and a molecular weight of 520.37 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID126622471
Molecular FormulaC24H19BrFN7O
Molecular Weight520.37 g/mol
Exact Mass519.08
IUPAC NameN-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4ccc(F)c(C)n4)nc32)cc1
InChIInChI=1S/C24H19BrFN7O/c1-14-18(26)7-8-19(29-14)22-31-23(30-16-9-10-27-20(25)11-16)21-24(32-22)33(13-28-21)12-15-3-5-17(34-2)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,30,31,32)
InChIKeyRFIIZRKNYYOARP-UHFFFAOYSA-N
XLogP5.29
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 126622471) is N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4ccc(F)c(C)n4)nc32)cc1.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is RFIIZRKNYYOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN7O/c1-14-18(26)7-8-19(29-14)22-31-23(30-16-9-10-27-20(25)11-16)21-24(32-22)33(13-28-21)12-15-3-5-17(34-2)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,30,31,32).
What are the key properties of N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 520.37 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 126622471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).