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

C46H44Br2N10O4S2 — CID 157153261

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine
SMILESCC(C)C(Cn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)c1ccccc1.[H]/N=c1\ncn(CC(c2ccccc2)C(C)C)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C23H22BrN5O2S/c1-13(2)15(14-6-4-3-5-7-14)10-29-11-26-21(25)20-22(29)28-23(27-20)32-19-9-18-17(8-16(19)24)30-12-31-18;1-13(2)15(14-6-4-3-5-7-14)10-29-22-20(21(25)26-11-27-22)28-23(29)32-19-9-18-17(8-16(19)24)30-12-31-18/h3-9,11,13,15,25H,10,12H2,1-2H3,(H,27,28);3-9,11,13,15H,10,12H2,1-2H3,(H2,25,26,27)/b25-21-;
InChIKeyBJYVBVONAKMJEW-NBFRYIKDSA-N
MW1024.87 g/mol
LogP10.81
Rot. Bonds12

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

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine (PubChem CID 157153261) has the molecular formula C46H44Br2N10O4S2 and a molecular weight of 1024.87 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine
PubChem CID157153261
Molecular FormulaC46H44Br2N10O4S2
Molecular Weight1024.87 g/mol
Exact Mass1022.14
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine
SMILESCC(C)C(Cn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)c1ccccc1.[H]/N=c1\ncn(CC(c2ccccc2)C(C)C)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C23H22BrN5O2S/c1-13(2)15(14-6-4-3-5-7-14)10-29-11-26-21(25)20-22(29)28-23(27-20)32-19-9-18-17(8-16(19)24)30-12-31-18;1-13(2)15(14-6-4-3-5-7-14)10-29-22-20(21(25)26-11-27-22)28-23(29)32-19-9-18-17(8-16(19)24)30-12-31-18/h3-9,11,13,15,25H,10,12H2,1-2H3,(H,27,28);3-9,11,13,15H,10,12H2,1-2H3,(H2,25,26,27)/b25-21-;
InChIKeyBJYVBVONAKMJEW-NBFRYIKDSA-N
XLogP10.81
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.87
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-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-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine (CID 157153261) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine is CC(C)C(Cn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)c1ccccc1.[H]/N=c1\ncn(CC(c2ccccc2)C(C)C)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine?
The InChIKey is BJYVBVONAKMJEW-NBFRYIKDSA-N. The full InChI is InChI=1S/2C23H22BrN5O2S/c1-13(2)15(14-6-4-3-5-7-14)10-29-11-26-21(25)20-22(29)28-23(27-20)32-19-9-18-17(8-16(19)24)30-12-31-18;1-13(2)15(14-6-4-3-5-7-14)10-29-22-20(21(25)26-11-27-22)28-23(29)32-19-9-18-17(8-16(19)24)30-12-31-18/h3-9,11,13,15,25H,10,12H2,1-2H3,(H,27,28);3-9,11,13,15H,10,12H2,1-2H3,(H2,25,26,27)/b25-21-;.
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine has a molecular weight of 1024.87 g/mol, XLogP of 10.81, 12 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-(3-methyl-2-phenylbutyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(3-methyl-2-phenylbutyl)-7H-purin-6-imine is sourced from PubChem (CID 157153261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).