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

C13H14N8 — CID 3057803

IUPAC2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
SMILESc1cnc(N2CCN(c3ncc4[nH]cnc4n3)CC2)nc1
InChIInChI=1S/C13H14N8/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)
InChIKeyWXCGFHFPSHDCKF-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.47
Rot. Bonds2

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

2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine (PubChem CID 3057803) has the molecular formula C13H14N8 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
PubChem CID3057803
Molecular FormulaC13H14N8
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
SMILESc1cnc(N2CCN(c3ncc4[nH]cnc4n3)CC2)nc1
InChIInChI=1S/C13H14N8/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)
InChIKeyWXCGFHFPSHDCKF-UHFFFAOYSA-N
XLogP0.47
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.47
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?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine (CID 3057803) is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine is c1cnc(N2CCN(c3ncc4[nH]cnc4n3)CC2)nc1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine?
The InChIKey is WXCGFHFPSHDCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8/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).
What are the key properties of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine?
2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine has a molecular weight of 282.31 g/mol, XLogP of 0.47, 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 is sourced from PubChem (CID 3057803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).