7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

C44H52Br2N12O4S2 — CID 143581820

IUPAC7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESCC(CCC(C)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3ncnc(N)c32)CC1)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C44H52Br2N12O4S2/c1-25(55-11-5-27(6-12-55)9-15-57-38-40(48)50-21-51-41(38)54-44(57)64-36-20-34-32(18-30(36)46)60-24-62-34)3-4-26(2)56-13-7-28(8-14-56)10-16-58-42-37(39(47)49-22-52-42)53-43(58)63-35-19-33-31(17-29(35)45)59-23-61-33/h17-22,25-28H,3-16,23-24H2,1-2H3,(H2,47,49,52)(H2,48,50,51)
InChIKeyCOPTYADSKZYCSS-UHFFFAOYSA-N
MW1036.92 g/mol
LogP8.88
Rot. Bonds15

About 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (PubChem CID 143581820) has the molecular formula C44H52Br2N12O4S2 and a molecular weight of 1036.92 g/mol. Its IUPAC name is 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
PubChem CID143581820
Molecular FormulaC44H52Br2N12O4S2
Molecular Weight1036.92 g/mol
Exact Mass1034.20
IUPAC Name7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESCC(CCC(C)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3ncnc(N)c32)CC1)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C44H52Br2N12O4S2/c1-25(55-11-5-27(6-12-55)9-15-57-38-40(48)50-21-51-41(38)54-44(57)64-36-20-34-32(18-30(36)46)60-24-62-34)3-4-26(2)56-13-7-28(8-14-56)10-16-58-42-37(39(47)49-22-52-42)53-43(58)63-35-19-33-31(17-29(35)45)59-23-61-33/h17-22,25-28H,3-16,23-24H2,1-2H3,(H2,47,49,52)(H2,48,50,51)
InChIKeyCOPTYADSKZYCSS-UHFFFAOYSA-N
XLogP8.88
TPSA182.64 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.92
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The IUPAC name of 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (CID 143581820) is 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is CC(CCC(C)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3ncnc(N)c32)CC1)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The InChIKey is COPTYADSKZYCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52Br2N12O4S2/c1-25(55-11-5-27(6-12-55)9-15-57-38-40(48)50-21-51-41(38)54-44(57)64-36-20-34-32(18-30(36)46)60-24-62-34)3-4-26(2)56-13-7-28(8-14-56)10-16-58-42-37(39(47)49-22-52-42)53-43(58)63-35-19-33-31(17-29(35)45)59-23-61-33/h17-22,25-28H,3-16,23-24H2,1-2H3,(H2,47,49,52)(H2,48,50,51).
What are the key properties of 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine has a molecular weight of 1036.92 g/mol, XLogP of 8.88, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-[5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-4-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 143581820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).