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

C24H17BrF3N7O — CID 126622310

IUPACN-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C24H17BrF3N7O/c1-36-16-7-5-14(6-8-16)12-35-13-30-20-22(31-15-9-10-29-19(25)11-15)33-21(34-23(20)35)17-3-2-4-18(32-17)24(26,27)28/h2-11,13H,12H2,1H3,(H,29,31,33,34)
InChIKeyYFAXDDXUMBIAMS-UHFFFAOYSA-N
MW556.35 g/mol
LogP5.87
Rot. Bonds6

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

N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine (PubChem CID 126622310) has the molecular formula C24H17BrF3N7O and a molecular weight of 556.35 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine
PubChem CID126622310
Molecular FormulaC24H17BrF3N7O
Molecular Weight556.35 g/mol
Exact Mass555.06
IUPAC NameN-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C24H17BrF3N7O/c1-36-16-7-5-14(6-8-16)12-35-13-30-20-22(31-15-9-10-29-19(25)11-15)33-21(34-23(20)35)17-3-2-4-18(32-17)24(26,27)28/h2-11,13H,12H2,1H3,(H,29,31,33,34)
InChIKeyYFAXDDXUMBIAMS-UHFFFAOYSA-N
XLogP5.87
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.35
LogP ≤ 55.87
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)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The IUPAC name of N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine (CID 126622310) is N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine is COc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The InChIKey is YFAXDDXUMBIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3N7O/c1-36-16-7-5-14(6-8-16)12-35-13-30-20-22(31-15-9-10-29-19(25)11-15)33-21(34-23(20)35)17-3-2-4-18(32-17)24(26,27)28/h2-11,13H,12H2,1H3,(H,29,31,33,34).
What are the key properties of N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
N-(2-bromo-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine has a molecular weight of 556.35 g/mol, XLogP of 5.87, 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)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine is sourced from PubChem (CID 126622310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).