1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol

C25H28N6O — CID 10477687

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol
SMILESOC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2cncnc21
InChIInChI=1S/C25H28N6O/c32-22(17-31-19-28-23-15-26-18-27-25(23)31)16-29-11-13-30(14-12-29)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15,18-19,22,24,32H,11-14,16-17H2
InChIKeyDLOQRGPAMTVVPY-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.59
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol (PubChem CID 10477687) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol
PubChem CID10477687
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol
SMILESOC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2cncnc21
InChIInChI=1S/C25H28N6O/c32-22(17-31-19-28-23-15-26-18-27-25(23)31)16-29-11-13-30(14-12-29)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15,18-19,22,24,32H,11-14,16-17H2
InChIKeyDLOQRGPAMTVVPY-UHFFFAOYSA-N
XLogP2.59
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol (CID 10477687) is 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol is OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2cncnc21.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol?
The InChIKey is DLOQRGPAMTVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c32-22(17-31-19-28-23-15-26-18-27-25(23)31)16-29-11-13-30(14-12-29)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15,18-19,22,24,32H,11-14,16-17H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol has a molecular weight of 428.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-purin-9-ylpropan-2-ol is sourced from PubChem (CID 10477687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).