7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

C23H32N6O4 — CID 41435080

About 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (PubChem CID 41435080) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
• PubChem CID: 41435080
• Molecular Formula: C23H32N6O4
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.25
• IUPAC Name: 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
• SMILES: CCc1cccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C23H32N6O4/c1-5-16-7-6-8-18(13-16)33-15-17(30)14-29-19-20(26(3)23(32)27(4)21(19)31)24-22(29)28-11-9-25(2)10-12-28/h6-8,13,17,30H,5,9-12,14-15H2,1-4H3/t17-/m1/s1
• InChIKey: FFXVLCJZEPOQLT-QGZVFWFLSA-N
• XLogP: 0.19
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The IUPAC name of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (CID 41435080) is 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

What is the SMILES notation for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The canonical SMILES for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is CCc1cccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The InChIKey is FFXVLCJZEPOQLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-5-16-7-6-8-18(13-16)33-15-17(30)14-29-19-20(26(3)23(32)27(4)21(19)31)24-22(29)28-11-9-25(2)10-12-28/h6-8,13,17,30H,5,9-12,14-15H2,1-4H3/t17-/m1/s1.

What are the key properties of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 456.55 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 41435080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).