8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine

C41H34BrClF2N10O4S2 — CID 87482763

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(F)c2)c1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccc(Cl)cc1F
InChIInChI=1S/C21H20FN5O2S.C20H14BrClFN5O2S/c1-28-15-6-7-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)9-8-13-4-3-5-14(22)10-13;21-12-6-14-15(30-9-29-14)7-16(12)31-20-27-17-18(24)25-8-26-19(17)28(20)4-3-10-1-2-11(22)5-13(10)23/h3-7,10-12H,8-9H2,1-2H3,(H2,23,24,25);1-2,5-8H,3-4,9H2,(H2,24,25,26)
InChIKeyDZQLQDVOUSMSIV-UHFFFAOYSA-N
MW948.28 g/mol
LogP9.04
Rot. Bonds12

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine (PubChem CID 87482763) has the molecular formula C41H34BrClF2N10O4S2 and a molecular weight of 948.28 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine
PubChem CID87482763
Molecular FormulaC41H34BrClF2N10O4S2
Molecular Weight948.28 g/mol
Exact Mass946.10
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(F)c2)c1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccc(Cl)cc1F
InChIInChI=1S/C21H20FN5O2S.C20H14BrClFN5O2S/c1-28-15-6-7-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)9-8-13-4-3-5-14(22)10-13;21-12-6-14-15(30-9-29-14)7-16(12)31-20-27-17-18(24)25-8-26-19(17)28(20)4-3-10-1-2-11(22)5-13(10)23/h3-7,10-12H,8-9H2,1-2H3,(H2,23,24,25);1-2,5-8H,3-4,9H2,(H2,24,25,26)
InChIKeyDZQLQDVOUSMSIV-UHFFFAOYSA-N
XLogP9.04
TPSA176.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.28
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine with MolForge

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Related Compounds

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine
CID 143581713
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
CID 162164284
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine
CID 143645886
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-iodophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3-iodophenyl)ethyl]-7H-purin-6-imine
CID 159287463
9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
CID 68521023
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane
CID 157082527
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-chlorophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-chlorophenyl)ethyl]-7H-purin-6-imine
CID 159888043
5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 68520983
2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 53373727
N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
CID 59581089

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine (CID 87482763) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(F)c2)c1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccc(Cl)cc1F.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine?
The InChIKey is DZQLQDVOUSMSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S.C20H14BrClFN5O2S/c1-28-15-6-7-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)9-8-13-4-3-5-14(22)10-13;21-12-6-14-15(30-9-29-14)7-16(12)31-20-27-17-18(24)25-8-26-19(17)28(20)4-3-10-1-2-11(22)5-13(10)23/h3-7,10-12H,8-9H2,1-2H3,(H2,23,24,25);1-2,5-8H,3-4,9H2,(H2,24,25,26).
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine has a molecular weight of 948.28 g/mol, XLogP of 9.04, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine is sourced from PubChem (CID 87482763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).