[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate

C28H28BrN7O5S — CID 70980427

IUPAC[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C28H28BrN7O5S/c1-16(41-27(38)18-3-2-7-31-13-18)26(37)35-8-4-17(5-9-35)6-10-36-25-23(24(30)32-14-33-25)34-28(36)42-22-12-21-20(11-19(22)29)39-15-40-21/h2-3,7,11-14,16-17H,4-6,8-10,15H2,1H3,(H2,30,32,33)
InChIKeyAVLBNCULKHKEFX-UHFFFAOYSA-N
MW654.55 g/mol
LogP4.32
Rot. Bonds8

About [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate

[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 70980427) has the molecular formula C28H28BrN7O5S and a molecular weight of 654.55 g/mol. Its IUPAC name is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID70980427
Molecular FormulaC28H28BrN7O5S
Molecular Weight654.55 g/mol
Exact Mass653.11
IUPAC Name[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C28H28BrN7O5S/c1-16(41-27(38)18-3-2-7-31-13-18)26(37)35-8-4-17(5-9-35)6-10-36-25-23(24(30)32-14-33-25)34-28(36)42-22-12-21-20(11-19(22)29)39-15-40-21/h2-3,7,11-14,16-17H,4-6,8-10,15H2,1H3,(H2,30,32,33)
InChIKeyAVLBNCULKHKEFX-UHFFFAOYSA-N
XLogP4.32
TPSA147.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 70980427) is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate is CC(OC(=O)c1cccnc1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is AVLBNCULKHKEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN7O5S/c1-16(41-27(38)18-3-2-7-31-13-18)26(37)35-8-4-17(5-9-35)6-10-36-25-23(24(30)32-14-33-25)34-28(36)42-22-12-21-20(11-19(22)29)39-15-40-21/h2-3,7,11-14,16-17H,4-6,8-10,15H2,1H3,(H2,30,32,33).
What are the key properties of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate?
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 654.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 70980427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).