N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide

C20H28N6O3S2 — CID 71176954

IUPACN-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCOc1ccc(C)c(Sc2nc3c(N)ncnc3n2CCN(CC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C20H28N6O3S2/c1-13(2)11-25(31(5,27)28)8-9-26-19-17(18(21)22-12-23-19)24-20(26)30-16-10-15(29-4)7-6-14(16)3/h6-7,10,12-13H,8-9,11H2,1-5H3,(H2,21,22,23)
InChIKeyRBIQAQKLWTVLEK-UHFFFAOYSA-N
MW464.62 g/mol
LogP2.79
Rot. Bonds9

About N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide

N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide (PubChem CID 71176954) has the molecular formula C20H28N6O3S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
PubChem CID71176954
Molecular FormulaC20H28N6O3S2
Molecular Weight464.62 g/mol
Exact Mass464.17
IUPAC NameN-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCOc1ccc(C)c(Sc2nc3c(N)ncnc3n2CCN(CC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C20H28N6O3S2/c1-13(2)11-25(31(5,27)28)8-9-26-19-17(18(21)22-12-23-19)24-20(26)30-16-10-15(29-4)7-6-14(16)3/h6-7,10,12-13H,8-9,11H2,1-5H3,(H2,21,22,23)
InChIKeyRBIQAQKLWTVLEK-UHFFFAOYSA-N
XLogP2.79
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
CID 122667824
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
CID 87785193
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine
CID 122667961
N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide
CID 145477728
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane
CID 143496328

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide?
The IUPAC name of N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide (CID 71176954) is N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide.
What is the SMILES notation for N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide?
The canonical SMILES for N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide is COc1ccc(C)c(Sc2nc3c(N)ncnc3n2CCN(CC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide?
The InChIKey is RBIQAQKLWTVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S2/c1-13(2)11-25(31(5,27)28)8-9-26-19-17(18(21)22-12-23-19)24-20(26)30-16-10-15(29-4)7-6-14(16)3/h6-7,10,12-13H,8-9,11H2,1-5H3,(H2,21,22,23).
What are the key properties of N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide?
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide has a molecular weight of 464.62 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide is sourced from PubChem (CID 71176954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).