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

C24H18BrF2N7O — CID 126622379

IUPACN-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)F)n4)nc32)cc1
InChIInChI=1S/C24H18BrF2N7O/c1-35-16-7-5-14(6-8-16)12-34-13-29-20-23(30-15-9-10-28-19(25)11-15)32-22(33-24(20)34)18-4-2-3-17(31-18)21(26)27/h2-11,13,21H,12H2,1H3,(H,28,30,32,33)
InChIKeyMNFKHMQHQNKNIU-UHFFFAOYSA-N
MW538.36 g/mol
LogP5.78
Rot. Bonds7

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

N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 126622379) has the molecular formula C24H18BrF2N7O and a molecular weight of 538.36 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID126622379
Molecular FormulaC24H18BrF2N7O
Molecular Weight538.36 g/mol
Exact Mass537.07
IUPAC NameN-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)F)n4)nc32)cc1
InChIInChI=1S/C24H18BrF2N7O/c1-35-16-7-5-14(6-8-16)12-34-13-29-20-23(30-15-9-10-28-19(25)11-15)32-22(33-24(20)34)18-4-2-3-17(31-18)21(26)27/h2-11,13,21H,12H2,1H3,(H,28,30,32,33)
InChIKeyMNFKHMQHQNKNIU-UHFFFAOYSA-N
XLogP5.78
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.36
LogP ≤ 55.78
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-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 126622379) is N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)F)n4)nc32)cc1.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is MNFKHMQHQNKNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF2N7O/c1-35-16-7-5-14(6-8-16)12-34-13-29-20-23(30-15-9-10-28-19(25)11-15)32-22(33-24(20)34)18-4-2-3-17(31-18)21(26)27/h2-11,13,21H,12H2,1H3,(H,28,30,32,33).
What are the key properties of N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 538.36 g/mol, XLogP of 5.78, 7 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-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 126622379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).