7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione

C18H24N8O3 — CID 2818412

IUPAC7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIInChI=1S/C18H24N8O3/c1-22-15-14(16(28)23(2)18(22)29)26(12-21-15)11-13(27)10-24-6-8-25(9-7-24)17-19-4-3-5-20-17/h3-5,12-13,27H,6-11H2,1-2H3
InChIKeyMPQZUWAFVWPPIR-UHFFFAOYSA-N
MW400.44 g/mol
LogP-1.59
Rot. Bonds5

About 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione

7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2818412) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID2818412
Molecular FormulaC18H24N8O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIInChI=1S/C18H24N8O3/c1-22-15-14(16(28)23(2)18(22)29)26(12-21-15)11-13(27)10-24-6-8-25(9-7-24)17-19-4-3-5-20-17/h3-5,12-13,27H,6-11H2,1-2H3
InChIKeyMPQZUWAFVWPPIR-UHFFFAOYSA-N
XLogP-1.59
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione (CID 2818412) is 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O.
What is the InChIKey of 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MPQZUWAFVWPPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3/c1-22-15-14(16(28)23(2)18(22)29)26(12-21-15)11-13(27)10-24-6-8-25(9-7-24)17-19-4-3-5-20-17/h3-5,12-13,27H,6-11H2,1-2H3.
What are the key properties of 7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione?
7-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of -1.59, 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-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2818412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).