1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C25H27N7O3S — CID 67115498

About 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 67115498) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 67115498
• Molecular Formula: C25H27N7O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.19
• IUPAC Name: 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ncco3)CCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C25H27N7O3S/c1-15(33)31-7-2-16(3-8-31)4-9-32-23-21(22(26)28-14-29-23)30-25(32)36-20-13-19-17(5-10-34-19)12-18(20)24-27-6-11-35-24/h6,11-14,16H,2-5,7-10H2,1H3,(H2,26,28,29)
• InChIKey: QPFLKFZMMVDPTJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 125.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 67115498) is 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ncco3)CCO4)nc3c(N)ncnc32)CC1.

What is the InChIKey of 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is QPFLKFZMMVDPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-15(33)31-7-2-16(3-8-31)4-9-32-23-21(22(26)28-14-29-23)30-25(32)36-20-13-19-17(5-10-34-19)12-18(20)24-27-6-11-35-24/h6,11-14,16H,2-5,7-10H2,1H3,(H2,26,28,29).

What are the key properties of 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 505.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67115498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).