5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide

C46H50Br2N14O7S2 — CID 157086083

IUPAC5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCN(C2=NC(=O)CC2)CC1
InChIInChI=1S/C23H26BrN7O4S.C23H24BrN7O3S/c24-14-9-15-16(35-12-34-15)10-17(14)36-23-29-20-21(26)27-11-28-22(20)31(23)8-5-13-3-6-30(7-4-13)19(33)2-1-18(25)32;24-14-9-15-16(34-12-33-15)10-17(14)35-23-29-20-21(25)26-11-27-22(20)31(23)8-5-13-3-6-30(7-4-13)18-1-2-19(32)28-18/h9-11,13H,1-8,12H2,(H2,25,32)(H2,26,27,28);9-11,13H,1-8,12H2,(H2,25,26,27)
InChIKeyAECHVCPKVHBERQ-UHFFFAOYSA-N
MW1134.94 g/mol
LogP6.82
Rot. Bonds13

About 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide

5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide (PubChem CID 157086083) has the molecular formula C46H50Br2N14O7S2 and a molecular weight of 1134.94 g/mol. Its IUPAC name is 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide
PubChem CID157086083
Molecular FormulaC46H50Br2N14O7S2
Molecular Weight1134.94 g/mol
Exact Mass1132.18
IUPAC Name5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCN(C2=NC(=O)CC2)CC1
InChIInChI=1S/C23H26BrN7O4S.C23H24BrN7O3S/c24-14-9-15-16(35-12-34-15)10-17(14)36-23-29-20-21(26)27-11-28-22(20)31(23)8-5-13-3-6-30(7-4-13)19(33)2-1-18(25)32;24-14-9-15-16(34-12-33-15)10-17(14)35-23-29-20-21(25)26-11-27-22(20)31(23)8-5-13-3-6-30(7-4-13)18-1-2-19(32)28-18/h9-11,13H,1-8,12H2,(H2,25,32)(H2,26,27,28);9-11,13H,1-8,12H2,(H2,25,26,27)
InChIKeyAECHVCPKVHBERQ-UHFFFAOYSA-N
XLogP6.82
TPSA272.23 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.94
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide?
The IUPAC name of 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide (CID 157086083) is 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide is NC(=O)CCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCN(C2=NC(=O)CC2)CC1.
What is the InChIKey of 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide?
The InChIKey is AECHVCPKVHBERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O4S.C23H24BrN7O3S/c24-14-9-15-16(35-12-34-15)10-17(14)36-23-29-20-21(26)27-11-28-22(20)31(23)8-5-13-3-6-30(7-4-13)19(33)2-1-18(25)32;24-14-9-15-16(34-12-33-15)10-17(14)35-23-29-20-21(25)26-11-27-22(20)31(23)8-5-13-3-6-30(7-4-13)18-1-2-19(32)28-18/h9-11,13H,1-8,12H2,(H2,25,32)(H2,26,27,28);9-11,13H,1-8,12H2,(H2,25,26,27).
What are the key properties of 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide?
5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide has a molecular weight of 1134.94 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3,4-dihydropyrrol-2-one;4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 157086083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).