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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Related Compounds

N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
N-benzyl-5-methylsulfonyl-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 52951989
N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
CID 56683479
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
CID 78323721
5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide
CID 164925550
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722633
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
CID 10503846
6-[(4-chlorophenyl)methylamino]-9-(pyridin-3-ylmethyl)purine-2-carbonitrile
CID 24778443

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).