1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol

C30H32N6O4S — CID 67117012

About 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol

1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol (PubChem CID 67117012) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
• PubChem CID: 67117012
• Molecular Formula: C30H32N6O4S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
• SMILES: Cc1ccc(-c2cc3c(cc2Sc2nc4c(Nc5ccccc5)ncnc4n2CC(O)CNC(C)(C)C)OCO3)o1
• InChI: InChI=1S/C30H32N6O4S/c1-18-10-11-22(40-18)21-12-23-24(39-17-38-23)13-25(21)41-29-35-26-27(34-19-8-6-5-7-9-19)31-16-32-28(26)36(29)15-20(37)14-33-30(2,3)4/h5-13,16,20,33,37H,14-15,17H2,1-4H3,(H,31,32,34)
• InChIKey: SDHIVEJBMPZWNL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 119.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?

The IUPAC name of 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol (CID 67117012) is 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol.

What is the SMILES notation for 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?

The canonical SMILES for 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol is Cc1ccc(-c2cc3c(cc2Sc2nc4c(Nc5ccccc5)ncnc4n2CC(O)CNC(C)(C)C)OCO3)o1.

What is the InChIKey of 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?

The InChIKey is SDHIVEJBMPZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-18-10-11-22(40-18)21-12-23-24(39-17-38-23)13-25(21)41-29-35-26-27(34-19-8-6-5-7-9-19)31-16-32-28(26)36(29)15-20(37)14-33-30(2,3)4/h5-13,16,20,33,37H,14-15,17H2,1-4H3,(H,31,32,34).

What are the key properties of 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?

1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol has a molecular weight of 572.69 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-anilino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 67117012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).