7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride

C19H33Cl2N7O4 — CID 2825476

About 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride

7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride (PubChem CID 2825476) has the molecular formula C19H33Cl2N7O4 and a molecular weight of 494.42 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
• PubChem CID: 2825476
• Molecular Formula: C19H33Cl2N7O4
• Molecular Weight: 494.42 g/mol
• Exact Mass: 493.20
• IUPAC Name: 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
• SMILES: CN1CCN(CC(O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)CC1.Cl.Cl
• InChI: InChI=1S/C19H31N7O4.2ClH/c1-21-4-6-24(7-5-21)12-14(27)13-26-15-16(22(2)19(29)23(3)17(15)28)20-18(26)25-8-10-30-11-9-25;;/h14,27H,4-13H2,1-3H3;2*1H
• InChIKey: PDQBTULLMCXJEM-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride?

The IUPAC name of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride (CID 2825476) is 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride.

What is the SMILES notation for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride?

The canonical SMILES for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride is CN1CCN(CC(O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)CC1.Cl.Cl.

What is the InChIKey of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride?

The InChIKey is PDQBTULLMCXJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O4.2ClH/c1-21-4-6-24(7-5-21)12-14(27)13-26-15-16(22(2)19(29)23(3)17(15)28)20-18(26)25-8-10-30-11-9-25;;/h14,27H,4-13H2,1-3H3;2*1H.

What are the key properties of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride?

7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride has a molecular weight of 494.42 g/mol, XLogP of -1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride is sourced from PubChem (CID 2825476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).