2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate

C13H16N8O — CID 3057802

IUPAC2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate
SMILESO.c1cnc(N2CCN(c3ncc4[nH]cnc4n3)CC2)nc1
InChIInChI=1S/C13H14N8.H2O/c1-2-14-12(15-3-1)20-4-6-21(7-5-20)13-16-8-10-11(19-13)18-9-17-10;/h1-3,8-9H,4-7H2,(H,16,17,18,19);1H2
InChIKeyIBQAAGWZZZDMNN-UHFFFAOYSA-N
MW300.33 g/mol
LogP-0.36
Rot. Bonds2

About 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate

2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate (PubChem CID 3057802) has the molecular formula C13H16N8O and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate
PubChem CID3057802
Molecular FormulaC13H16N8O
Molecular Weight300.33 g/mol
Exact Mass300.14
IUPAC Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate
SMILESO.c1cnc(N2CCN(c3ncc4[nH]cnc4n3)CC2)nc1
InChIInChI=1S/C13H14N8.H2O/c1-2-14-12(15-3-1)20-4-6-21(7-5-20)13-16-8-10-11(19-13)18-9-17-10;/h1-3,8-9H,4-7H2,(H,16,17,18,19);1H2
InChIKeyIBQAAGWZZZDMNN-UHFFFAOYSA-N
XLogP-0.36
TPSA118.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate (CID 3057802) is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate is O.c1cnc(N2CCN(c3ncc4[nH]cnc4n3)CC2)nc1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate?
The InChIKey is IBQAAGWZZZDMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8.H2O/c1-2-14-12(15-3-1)20-4-6-21(7-5-20)13-16-8-10-11(19-13)18-9-17-10;/h1-3,8-9H,4-7H2,(H,16,17,18,19);1H2.
What are the key properties of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate?
2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate has a molecular weight of 300.33 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;hydrate is sourced from PubChem (CID 3057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).