(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C26H29N5O2 — CID 40955481

About (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40955481) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40955481
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1
• InChI: InChI=1S/C26H29N5O2/c1-5-19-9-11-21(12-10-19)29-14-18(3)15-30-22-23(27-25(29)30)28(4)26(33)31(24(22)32)16-20-8-6-7-17(2)13-20/h6-13,18H,5,14-16H2,1-4H3/t18-/m0/s1
• InChIKey: NPVJKMNVKJITIT-SFHVURJKSA-N
• XLogP: 3.60
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40955481) is (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1.

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

The InChIKey is NPVJKMNVKJITIT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-5-19-9-11-21(12-10-19)29-14-18(3)15-30-22-23(27-25(29)30)28(4)26(33)31(24(22)32)16-20-8-6-7-17(2)13-20/h6-13,18H,5,14-16H2,1-4H3/t18-/m0/s1.

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

(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40955481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).