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

C40H30Br2Cl2N10O4S2 — CID 159888043

IUPAC8-[(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
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Cl.[H]/N=c1\ncn(CCc2ccccc2Cl)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C20H15BrClN5O2S/c21-12-7-14-15(29-10-28-14)8-16(12)30-20-25-17-18(23)24-9-27(19(17)26-20)6-5-11-3-1-2-4-13(11)22;21-12-7-14-15(29-10-28-14)8-16(12)30-20-26-17-18(23)24-9-25-19(17)27(20)6-5-11-3-1-2-4-13(11)22/h1-4,7-9,23H,5-6,10H2,(H,25,26);1-4,7-9H,5-6,10H2,(H2,23,24,25)/b23-18-;
InChIKeyQMBDNRNGPVDPBT-XTMYEIJHSA-N
MW1009.59 g/mol
LogP9.72
Rot. Bonds10

About 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

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 (PubChem CID 159888043) has the molecular formula C40H30Br2Cl2N10O4S2 and a molecular weight of 1009.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID159888043
Molecular FormulaC40H30Br2Cl2N10O4S2
Molecular Weight1009.59 g/mol
Exact Mass1005.96
IUPAC Name8-[(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
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Cl.[H]/N=c1\ncn(CCc2ccccc2Cl)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C20H15BrClN5O2S/c21-12-7-14-15(29-10-28-14)8-16(12)30-20-25-17-18(23)24-9-27(19(17)26-20)6-5-11-3-1-2-4-13(11)22;21-12-7-14-15(29-10-28-14)8-16(12)30-20-26-17-18(23)24-9-25-19(17)27(20)6-5-11-3-1-2-4-13(11)22/h1-4,7-9,23H,5-6,10H2,(H,25,26);1-4,7-9H,5-6,10H2,(H2,23,24,25)/b23-18-;
InChIKeyQMBDNRNGPVDPBT-XTMYEIJHSA-N
XLogP9.72
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.59
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
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
(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(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;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 157353670
N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 159886929
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-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine
CID 160611627
2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 53373727
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
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
CID 158617147
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine
CID 143645886
8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
CID 136967449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Cl.[H]/N=c1\ncn(CCc2ccccc2Cl)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 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?
The InChIKey is QMBDNRNGPVDPBT-XTMYEIJHSA-N. The full InChI is InChI=1S/2C20H15BrClN5O2S/c21-12-7-14-15(29-10-28-14)8-16(12)30-20-25-17-18(23)24-9-27(19(17)26-20)6-5-11-3-1-2-4-13(11)22;21-12-7-14-15(29-10-28-14)8-16(12)30-20-26-17-18(23)24-9-25-19(17)27(20)6-5-11-3-1-2-4-13(11)22/h1-4,7-9,23H,5-6,10H2,(H,25,26);1-4,7-9H,5-6,10H2,(H2,23,24,25)/b23-18-;.
What are the key properties of 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?
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 has a molecular weight of 1009.59 g/mol, XLogP of 9.72, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159888043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).