2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione

C27H36N8O4 — CID 4035502

About 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 4035502) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 4035502
• Molecular Formula: C27H36N8O4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.29
• IUPAC Name: 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(-c4ccc(NCCN5CCOCC5)cc4)cn23)n(C)c1=O
• InChI: InChI=1S/C27H36N8O4/c1-30-24-23(25(36)31(2)27(30)37)35-19-22(34(26(35)29-24)10-9-33-13-17-39-18-14-33)20-3-5-21(6-4-20)28-7-8-32-11-15-38-16-12-32/h3-6,19,28H,7-18H2,1-2H3
• InChIKey: MHICNILYUXDKLA-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 103.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione (CID 4035502) is 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(-c4ccc(NCCN5CCOCC5)cc4)cn23)n(C)c1=O.

What is the InChIKey of 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione?

The InChIKey is MHICNILYUXDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4/c1-30-24-23(25(36)31(2)27(30)37)35-19-22(34(26(35)29-24)10-9-33-13-17-39-18-14-33)20-3-5-21(6-4-20)28-7-8-32-11-15-38-16-12-32/h3-6,19,28H,7-18H2,1-2H3.

What are the key properties of 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione?

2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 536.64 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4035502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).