8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine

C25H29N7OS2 — CID 142747784

About 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine

8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine (PubChem CID 142747784) has the molecular formula C25H29N7OS2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine.

Molecular Properties

• Compound Name: 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine
• PubChem CID: 142747784
• Molecular Formula: C25H29N7OS2
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.19
• IUPAC Name: 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine
• SMILES: CN1CCSc2cc(-c3ccco3)c(Sc3nc4c(N)ncnc4n3CCC3CCNCC3)cc21
• InChI: InChI=1S/C25H29N7OS2/c1-31-10-12-34-21-13-17(19-3-2-11-33-19)20(14-18(21)31)35-25-30-22-23(26)28-15-29-24(22)32(25)9-6-16-4-7-27-8-5-16/h2-3,11,13-16,27H,4-10,12H2,1H3,(H2,26,28,29)
• InChIKey: JMSDWEDPTKDTMJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 98.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?

The IUPAC name of 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine (CID 142747784) is 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine.

What is the SMILES notation for 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?

The canonical SMILES for 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine is CN1CCSc2cc(-c3ccco3)c(Sc3nc4c(N)ncnc4n3CCC3CCNCC3)cc21.

What is the InChIKey of 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?

The InChIKey is JMSDWEDPTKDTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS2/c1-31-10-12-34-21-13-17(19-3-2-11-33-19)20(14-18(21)31)35-25-30-22-23(26)28-15-29-24(22)32(25)9-6-16-4-7-27-8-5-16/h2-3,11,13-16,27H,4-10,12H2,1H3,(H2,26,28,29).

What are the key properties of 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine?

8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine has a molecular weight of 507.69 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[7-(furan-2-yl)-4-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfanyl]-9-(2-piperidin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 142747784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).