1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone

C21H25BrN6O2S — CID 68675027

IUPAC1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(Br)c(Sc2nc3c(N)ncnc3n2CCC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H25BrN6O2S/c1-13(29)27-8-5-14(6-9-27)7-10-28-20-18(19(23)24-12-25-20)26-21(28)31-17-11-15(30-2)3-4-16(17)22/h3-4,11-12,14H,5-10H2,1-2H3,(H2,23,24,25)
InChIKeyFEFNDDGHZRCSJB-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 68675027) has the molecular formula C21H25BrN6O2S and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID68675027
Molecular FormulaC21H25BrN6O2S
Molecular Weight505.44 g/mol
Exact Mass504.09
IUPAC Name1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(Br)c(Sc2nc3c(N)ncnc3n2CCC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H25BrN6O2S/c1-13(29)27-8-5-14(6-9-27)7-10-28-20-18(19(23)24-12-25-20)26-21(28)31-17-11-15(30-2)3-4-16(17)22/h3-4,11-12,14H,5-10H2,1-2H3,(H2,23,24,25)
InChIKeyFEFNDDGHZRCSJB-UHFFFAOYSA-N
XLogP3.98
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

Mpc-3100
CID 57336747
8-(2-Iodo-5-methoxy-phenylsulfanyl)-9-(4-methyl-pent-3-enyl)-9H-purin-6-ylamine
CID 10277546
1-[4-[2-[6-Amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 42613935
(2R)-1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 42614084
8-[(6-Bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-[1-(1-methyltetrazol-5-yl)piperidin-4-yl]ethyl]purin-6-amine
CID 57850094
8-[(6-Bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(oxan-4-yl)ethyl]purin-6-amine
CID 57850098
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 57850170
9-(2-{1-[(2S)-2-Aminopropanoyl]piperidin-4-yl}ethyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9H-purin-6-amine
CID 57850178
[4-[2-[6-Amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-cyclopropylmethanone
CID 57850236
8-[(6-Bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]purin-6-amine
CID 57850257
1-[4-[2-[6-Amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 57850290
(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 57850323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 68675027) is 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone is COc1ccc(Br)c(Sc2nc3c(N)ncnc3n2CCC2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is FEFNDDGHZRCSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O2S/c1-13(29)27-8-5-14(6-9-27)7-10-28-20-18(19(23)24-12-25-20)26-21(28)31-17-11-15(30-2)3-4-16(17)22/h3-4,11-12,14H,5-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 505.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68675027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).