1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone

C27H32FN7O2 — CID 122667890

About 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone

1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone (PubChem CID 122667890) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone
• PubChem CID: 122667890
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone
• SMILES: COc1ccc(-c2cc[nH]c2)c(Cc2nc3c(N)nc(F)nc3n2CCCC2CCN(C(C)=O)CC2)c1
• InChI: InChI=1S/C27H32FN7O2/c1-17(36)34-12-8-18(9-13-34)4-3-11-35-23(31-24-25(29)32-27(28)33-26(24)35)15-20-14-21(37-2)5-6-22(20)19-7-10-30-16-19/h5-7,10,14,16,18,30H,3-4,8-9,11-13,15H2,1-2H3,(H2,29,32,33)
• InChIKey: HOMIOVSKPUKDOG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone (CID 122667890) is 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone is COc1ccc(-c2cc[nH]c2)c(Cc2nc3c(N)nc(F)nc3n2CCCC2CCN(C(C)=O)CC2)c1.

What is the InChIKey of 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone?

The InChIKey is HOMIOVSKPUKDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-17(36)34-12-8-18(9-13-34)4-3-11-35-23(31-24-25(29)32-27(28)33-26(24)35)15-20-14-21(37-2)5-6-22(20)19-7-10-30-16-19/h5-7,10,14,16,18,30H,3-4,8-9,11-13,15H2,1-2H3,(H2,29,32,33).

What are the key properties of 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone?

1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone has a molecular weight of 505.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122667890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).