3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide

C21H25FN6O3 — CID 167039877

About 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide

3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide (PubChem CID 167039877) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide
• PubChem CID: 167039877
• Molecular Formula: C21H25FN6O3
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.20
• IUPAC Name: 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide
• SMILES: Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC(=O)NCC(C)C)OCO2
• InChI: InChI=1S/C21H25FN6O3/c1-11(2)9-24-17(29)4-5-28-16(25-18-19(23)26-21(22)27-20(18)28)8-13-7-15-14(6-12(13)3)30-10-31-15/h6-7,11H,4-5,8-10H2,1-3H3,(H,24,29)(H2,23,26,27)
• InChIKey: FIQYKIKXMAEIED-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide?

The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide (CID 167039877) is 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC(=O)NCC(C)C)OCO2.

What is the InChIKey of 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide?

The InChIKey is FIQYKIKXMAEIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-11(2)9-24-17(29)4-5-28-16(25-18-19(23)26-21(22)27-20(18)28)8-13-7-15-14(6-12(13)3)30-10-31-15/h6-7,11H,4-5,8-10H2,1-3H3,(H,24,29)(H2,23,26,27).

What are the key properties of 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide?

3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 428.47 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 167039877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).