9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H32N6O3 — CID 16620558

About 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16620558) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16620558
• Molecular Formula: C24H32N6O3
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.25
• IUPAC Name: 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1
• InChI: InChI=1S/C24H32N6O3/c1-17-15-29(18-7-9-19(33-3)10-8-18)23-25-21-20(30(23)16-17)22(31)28(24(32)26(21)2)14-13-27-11-5-4-6-12-27/h7-10,17H,4-6,11-16H2,1-3H3
• InChIKey: XRDHGYUTNOVNLF-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 77.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16620558) is 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1.

What is the InChIKey of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is XRDHGYUTNOVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-17-15-29(18-7-9-19(33-3)10-8-18)23-25-21-20(30(23)16-17)22(31)28(24(32)26(21)2)14-13-27-11-5-4-6-12-27/h7-10,17H,4-6,11-16H2,1-3H3.

What are the key properties of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 452.56 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16620558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).