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

C25H34N6O2 — CID 40954091

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

(7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40954091) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is (7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40954091
• Molecular Formula: C25H34N6O2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.27
• IUPAC Name: (7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1
• InChI: InChI=1S/C25H34N6O2/c1-19-17-29(14-11-20-9-5-3-6-10-20)24-26-22-21(31(24)18-19)23(32)30(25(33)27(22)2)16-15-28-12-7-4-8-13-28/h3,5-6,9-10,19H,4,7-8,11-18H2,1-2H3/t19-/m0/s1
• InChIKey: BONNGZSDKKBSRV-IBGZPJMESA-N
• XLogP: 2.08
• TPSA: 68.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40954091) is (7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1.

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

The InChIKey is BONNGZSDKKBSRV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N6O2/c1-19-17-29(14-11-20-9-5-3-6-10-20)24-26-22-21(31(24)18-19)23(32)30(25(33)27(22)2)16-15-28-12-7-4-8-13-28/h3,5-6,9-10,19H,4,7-8,11-18H2,1-2H3/t19-/m0/s1.

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

(7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 450.59 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40954091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).