N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine

C24H16ClF4N7O — CID 126622330

IUPACN-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Cl)c4F)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C24H16ClF4N7O/c1-37-14-7-5-13(6-8-14)11-36-12-31-19-22(33-15-9-10-30-20(25)18(15)26)34-21(35-23(19)36)16-3-2-4-17(32-16)24(27,28)29/h2-10,12H,11H2,1H3,(H,30,33,34,35)
InChIKeyVOYJZXOSQMGUHJ-UHFFFAOYSA-N
MW529.89 g/mol
LogP5.90
Rot. Bonds6

About N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine

N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine (PubChem CID 126622330) has the molecular formula C24H16ClF4N7O and a molecular weight of 529.89 g/mol. Its IUPAC name is N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine.

Molecular Properties

Compound NameN-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine
PubChem CID126622330
Molecular FormulaC24H16ClF4N7O
Molecular Weight529.89 g/mol
Exact Mass529.10
IUPAC NameN-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(Cl)c4F)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C24H16ClF4N7O/c1-37-14-7-5-13(6-8-14)11-36-12-31-19-22(33-15-9-10-30-20(25)18(15)26)34-21(35-23(19)36)16-3-2-4-17(32-16)24(27,28)29/h2-10,12H,11H2,1H3,(H,30,33,34,35)
InChIKeyVOYJZXOSQMGUHJ-UHFFFAOYSA-N
XLogP5.90
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.89
LogP ≤ 55.90
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-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The IUPAC name of N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine (CID 126622330) is N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine.
What is the SMILES notation for N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The canonical SMILES for N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine is COc1ccc(Cn2cnc3c(Nc4ccnc(Cl)c4F)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.
What is the InChIKey of N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
The InChIKey is VOYJZXOSQMGUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N7O/c1-37-14-7-5-13(6-8-14)11-36-12-31-19-22(33-15-9-10-30-20(25)18(15)26)34-21(35-23(19)36)16-3-2-4-17(32-16)24(27,28)29/h2-10,12H,11H2,1H3,(H,30,33,34,35).
What are the key properties of N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine?
N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine has a molecular weight of 529.89 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine is sourced from PubChem (CID 126622330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).