8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine

C42H36Br2N10O4S2 — CID 157189376

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine
SMILESCc1ccc(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)cc1.[H]/N=c1\ncn(CCc2ccc(C)cc2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C21H18BrN5O2S/c1-12-2-4-13(5-3-12)6-7-27-10-24-19(23)18-20(27)26-21(25-18)30-17-9-16-15(8-14(17)22)28-11-29-16;1-12-2-4-13(5-3-12)6-7-27-20-18(19(23)24-10-25-20)26-21(27)30-17-9-16-15(8-14(17)22)28-11-29-16/h2-5,8-10,23H,6-7,11H2,1H3,(H,25,26);2-5,8-10H,6-7,11H2,1H3,(H2,23,24,25)/b23-19-;
InChIKeyBRTYSIUYFVXBGN-PDEWKSAASA-N
MW968.76 g/mol
LogP9.03
Rot. Bonds10

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine (PubChem CID 157189376) has the molecular formula C42H36Br2N10O4S2 and a molecular weight of 968.76 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine
PubChem CID157189376
Molecular FormulaC42H36Br2N10O4S2
Molecular Weight968.76 g/mol
Exact Mass966.07
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine
SMILESCc1ccc(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)cc1.[H]/N=c1\ncn(CCc2ccc(C)cc2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C21H18BrN5O2S/c1-12-2-4-13(5-3-12)6-7-27-10-24-19(23)18-20(27)26-21(25-18)30-17-9-16-15(8-14(17)22)28-11-29-16;1-12-2-4-13(5-3-12)6-7-27-20-18(19(23)24-10-25-20)26-21(27)30-17-9-16-15(8-14(17)22)28-11-29-16/h2-5,8-10,23H,6-7,11H2,1H3,(H,25,26);2-5,8-10H,6-7,11H2,1H3,(H2,23,24,25)/b23-19-;
InChIKeyBRTYSIUYFVXBGN-PDEWKSAASA-N
XLogP9.03
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.76
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine (CID 157189376) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine is Cc1ccc(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)cc1.[H]/N=c1\ncn(CCc2ccc(C)cc2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine?
The InChIKey is BRTYSIUYFVXBGN-PDEWKSAASA-N. The full InChI is InChI=1S/2C21H18BrN5O2S/c1-12-2-4-13(5-3-12)6-7-27-10-24-19(23)18-20(27)26-21(25-18)30-17-9-16-15(8-14(17)22)28-11-29-16;1-12-2-4-13(5-3-12)6-7-27-20-18(19(23)24-10-25-20)26-21(27)30-17-9-16-15(8-14(17)22)28-11-29-16/h2-5,8-10,23H,6-7,11H2,1H3,(H,25,26);2-5,8-10H,6-7,11H2,1H3,(H2,23,24,25)/b23-19-;.
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine has a molecular weight of 968.76 g/mol, XLogP of 9.03, 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-(4-methylphenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(4-methylphenyl)ethyl]-7H-purin-6-imine is sourced from PubChem (CID 157189376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).