8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine

C40H30Br4N10O4S2 — CID 157095580

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Br.[H]/N=c1\ncn(CCc2ccccc2Br)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C20H15Br2N5O2S/c21-12-4-2-1-3-11(12)5-6-27-9-24-18(23)17-19(27)26-20(25-17)30-16-8-15-14(7-13(16)22)28-10-29-15;21-12-4-2-1-3-11(12)5-6-27-19-17(18(23)24-9-25-19)26-20(27)30-16-8-15-14(7-13(16)22)28-10-29-15/h1-4,7-9,23H,5-6,10H2,(H,25,26);1-4,7-9H,5-6,10H2,(H2,23,24,25)/b23-18-;
InChIKeyXCAKJDTXZIHRPS-XTMYEIJHSA-N
MW1098.50 g/mol
LogP9.94
Rot. Bonds10

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine (PubChem CID 157095580) has the molecular formula C40H30Br4N10O4S2 and a molecular weight of 1098.50 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine
PubChem CID157095580
Molecular FormulaC40H30Br4N10O4S2
Molecular Weight1098.50 g/mol
Exact Mass1093.86
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Br.[H]/N=c1\ncn(CCc2ccccc2Br)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C20H15Br2N5O2S/c21-12-4-2-1-3-11(12)5-6-27-9-24-18(23)17-19(27)26-20(25-17)30-16-8-15-14(7-13(16)22)28-10-29-15;21-12-4-2-1-3-11(12)5-6-27-19-17(18(23)24-9-25-19)26-20(27)30-16-8-15-14(7-13(16)22)28-10-29-15/h1-4,7-9,23H,5-6,10H2,(H,25,26);1-4,7-9H,5-6,10H2,(H2,23,24,25)/b23-18-;
InChIKeyXCAKJDTXZIHRPS-XTMYEIJHSA-N
XLogP9.94
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.50
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine (CID 157095580) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Br.[H]/N=c1\ncn(CCc2ccccc2Br)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine?
The InChIKey is XCAKJDTXZIHRPS-XTMYEIJHSA-N. The full InChI is InChI=1S/2C20H15Br2N5O2S/c21-12-4-2-1-3-11(12)5-6-27-9-24-18(23)17-19(27)26-20(25-17)30-16-8-15-14(7-13(16)22)28-10-29-15;21-12-4-2-1-3-11(12)5-6-27-19-17(18(23)24-9-25-19)26-20(27)30-16-8-15-14(7-13(16)22)28-10-29-15/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-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine has a molecular weight of 1098.50 g/mol, XLogP of 9.94, 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-bromophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-bromophenyl)ethyl]-7H-purin-6-imine is sourced from PubChem (CID 157095580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).