8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine

C20H16ClF2N5 — CID 24857020

IUPAC8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine
SMILESCCn1c(Cc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21
InChIInChI=1S/C20H16ClF2N5/c1-2-28-17(10-12-6-3-4-7-13(12)21)25-16-11-24-20(27-19(16)28)26-18-14(22)8-5-9-15(18)23/h3-9,11H,2,10H2,1H3,(H,24,26,27)
InChIKeyPIKSSZLDQCYOQZ-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.11
Rot. Bonds5

About 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine

8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine (PubChem CID 24857020) has the molecular formula C20H16ClF2N5 and a molecular weight of 399.83 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine
PubChem CID24857020
Molecular FormulaC20H16ClF2N5
Molecular Weight399.83 g/mol
Exact Mass399.11
IUPAC Name8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine
SMILESCCn1c(Cc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21
InChIInChI=1S/C20H16ClF2N5/c1-2-28-17(10-12-6-3-4-7-13(12)21)25-16-11-24-20(27-19(16)28)26-18-14(22)8-5-9-15(18)23/h3-9,11H,2,10H2,1H3,(H,24,26,27)
InChIKeyPIKSSZLDQCYOQZ-UHFFFAOYSA-N
XLogP5.11
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2-aminopyrimidin-4-yl)-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine
CID 58441951
(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol
CID 24857458
2-[(2-chlorophenyl)methyl]-3-propylimidazo[4,5-b]pyridine
CID 117165274
8-N-(2,6-difluorophenyl)-9-methyl-2-N-propan-2-ylpurine-2,8-diamine
CID 130311407
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,3-difluorophenyl)purin-2-amine
CID 58155521
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794308
2-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridine
CID 117165163
methyl 2-[5,6-dichloro-2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]acetate
CID 71813736
N-[(2-chlorophenyl)methyl]-9-(2-cyclohexylethyl)-8-(2,4-difluorophenyl)purin-2-amine
CID 58155702
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
9-[2-(2-chlorophenyl)ethyl]-2-fluoropurine
CID 154340205
2-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)benzimidazole
CID 16995695

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine?
The IUPAC name of 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine (CID 24857020) is 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine.
What is the SMILES notation for 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine?
The canonical SMILES for 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine is CCn1c(Cc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21.
What is the InChIKey of 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine?
The InChIKey is PIKSSZLDQCYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5/c1-2-28-17(10-12-6-3-4-7-13(12)21)25-16-11-24-20(27-19(16)28)26-18-14(22)8-5-9-15(18)23/h3-9,11H,2,10H2,1H3,(H,24,26,27).
What are the key properties of 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine?
8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine has a molecular weight of 399.83 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methyl]-N-(2,6-difluorophenyl)-9-ethylpurin-2-amine is sourced from PubChem (CID 24857020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).