3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide

C22H25FN6O — CID 167039966

About 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide

3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide (PubChem CID 167039966) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide
• PubChem CID: 167039966
• Molecular Formula: C22H25FN6O
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.21
• IUPAC Name: 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide
• SMILES: Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC(=O)NC1CC1)CCC2
• InChI: InChI=1S/C22H25FN6O/c1-12-9-13-3-2-4-14(13)10-15(12)11-17-26-19-20(24)27-22(23)28-21(19)29(17)8-7-18(30)25-16-5-6-16/h9-10,16H,2-8,11H2,1H3,(H,25,30)(H2,24,27,28)
• InChIKey: XJRMILMGMVMYQL-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide?

The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide (CID 167039966) is 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide.

What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide?

The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC(=O)NC1CC1)CCC2.

What is the InChIKey of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide?

The InChIKey is XJRMILMGMVMYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-12-9-13-3-2-4-14(13)10-15(12)11-17-26-19-20(24)27-22(23)28-21(19)29(17)8-7-18(30)25-16-5-6-16/h9-10,16H,2-8,11H2,1H3,(H,25,30)(H2,24,27,28).

What are the key properties of 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide?

3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide has a molecular weight of 408.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 167039966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).