9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine

C41H26F6N10 — CID 162124395

IUPAC9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine
SMILESFc1ccccc1-c1nc(Nc2c(F)cccc2F)c2[nH]cnc2n1.Fc1ccccc1-c1nc(Nc2c(F)cccc2F)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H16F3N5.C17H10F3N5/c25-17-10-5-4-9-16(17)22-30-23(29-20-18(26)11-6-12-19(20)27)21-24(31-22)32(14-28-21)13-15-7-2-1-3-8-15;18-10-5-2-1-4-9(10)15-24-16-14(21-8-22-16)17(25-15)23-13-11(19)6-3-7-12(13)20/h1-12,14H,13H2,(H,29,30,31);1-8H,(H2,21,22,23,24,25)
InChIKeyZHVJFPJDPSJNCC-UHFFFAOYSA-N
MW772.72 g/mol
LogP9.88
Rot. Bonds8

About 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine

9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine (PubChem CID 162124395) has the molecular formula C41H26F6N10 and a molecular weight of 772.72 g/mol. Its IUPAC name is 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine
PubChem CID162124395
Molecular FormulaC41H26F6N10
Molecular Weight772.72 g/mol
Exact Mass772.22
IUPAC Name9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine
SMILESFc1ccccc1-c1nc(Nc2c(F)cccc2F)c2[nH]cnc2n1.Fc1ccccc1-c1nc(Nc2c(F)cccc2F)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H16F3N5.C17H10F3N5/c25-17-10-5-4-9-16(17)22-30-23(29-20-18(26)11-6-12-19(20)27)21-24(31-22)32(14-28-21)13-15-7-2-1-3-8-15;18-10-5-2-1-4-9(10)15-24-16-14(21-8-22-16)17(25-15)23-13-11(19)6-3-7-12(13)20/h1-12,14H,13H2,(H,29,30,31);1-8H,(H2,21,22,23,24,25)
InChIKeyZHVJFPJDPSJNCC-UHFFFAOYSA-N
XLogP9.88
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.72
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine
CID 163854384
4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine
CID 25104892
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
CID 3228921
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
2-bromo-6-(trifluoromethyl)pyridine;3-fluoropyridin-4-amine;N-(3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;N-(3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-amine;9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine
CID 161470149
methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate
CID 160926761
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3688071
9-benzyl-2,6-diphenylpurine
CID 15499193
2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine
CID 104787396
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3228918
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
CID 5271944

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine?
The IUPAC name of 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine (CID 162124395) is 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine.
What is the SMILES notation for 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine?
The canonical SMILES for 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine is Fc1ccccc1-c1nc(Nc2c(F)cccc2F)c2[nH]cnc2n1.Fc1ccccc1-c1nc(Nc2c(F)cccc2F)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine?
The InChIKey is ZHVJFPJDPSJNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5.C17H10F3N5/c25-17-10-5-4-9-16(17)22-30-23(29-20-18(26)11-6-12-19(20)27)21-24(31-22)32(14-28-21)13-15-7-2-1-3-8-15;18-10-5-2-1-4-9(10)15-24-16-14(21-8-22-16)17(25-15)23-13-11(19)6-3-7-12(13)20/h1-12,14H,13H2,(H,29,30,31);1-8H,(H2,21,22,23,24,25).
What are the key properties of 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine?
9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine has a molecular weight of 772.72 g/mol, XLogP of 9.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(2,6-difluorophenyl)-2-(2-fluorophenyl)purin-6-amine;N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-7H-purin-6-amine is sourced from PubChem (CID 162124395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).