N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine

C21H19F2N5O2S — CID 155228875

IUPACN-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine
SMILESCc1ccc(F)c(Cn2cnc3c(NCc4ccccc4)nc(S(C)(=O)=O)nc32)c1F
InChIInChI=1S/C21H19F2N5O2S/c1-13-8-9-16(22)15(17(13)23)11-28-12-25-18-19(24-10-14-6-4-3-5-7-14)26-21(27-20(18)28)31(2,29)30/h3-9,12H,10-11H2,1-2H3,(H,24,26,27)
InChIKeyQSJXSGSKWSVBAW-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.48
Rot. Bonds6

About N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine

N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine (PubChem CID 155228875) has the molecular formula C21H19F2N5O2S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine
PubChem CID155228875
Molecular FormulaC21H19F2N5O2S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine
SMILESCc1ccc(F)c(Cn2cnc3c(NCc4ccccc4)nc(S(C)(=O)=O)nc32)c1F
InChIInChI=1S/C21H19F2N5O2S/c1-13-8-9-16(22)15(17(13)23)11-28-12-25-18-19(24-10-14-6-4-3-5-7-14)26-21(27-20(18)28)31(2,29)30/h3-9,12H,10-11H2,1-2H3,(H,24,26,27)
InChIKeyQSJXSGSKWSVBAW-UHFFFAOYSA-N
XLogP3.48
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine?
The IUPAC name of N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine (CID 155228875) is N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine.
What is the SMILES notation for N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine?
The canonical SMILES for N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine is Cc1ccc(F)c(Cn2cnc3c(NCc4ccccc4)nc(S(C)(=O)=O)nc32)c1F.
What is the InChIKey of N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine?
The InChIKey is QSJXSGSKWSVBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2S/c1-13-8-9-16(22)15(17(13)23)11-28-12-25-18-19(24-10-14-6-4-3-5-7-14)26-21(27-20(18)28)31(2,29)30/h3-9,12H,10-11H2,1-2H3,(H,24,26,27).
What are the key properties of N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine?
N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine has a molecular weight of 443.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-[(2,6-difluoro-3-methylphenyl)methyl]-2-methylsulfonylpurin-6-amine is sourced from PubChem (CID 155228875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).