1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol

C29H32N8O — CID 10029272

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol
SMILESCc1cnn(-c2ncnc3c2ncn3CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H32N8O/c1-22-16-33-37(17-22)29-26-28(30-20-31-29)36(21-32-26)19-25(38)18-34-12-14-35(15-13-34)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,16-17,20-21,25,27,38H,12-15,18-19H2,1H3
InChIKeyYZHCCUCYDYPJER-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.09
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol (PubChem CID 10029272) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol
PubChem CID10029272
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol
SMILESCc1cnn(-c2ncnc3c2ncn3CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H32N8O/c1-22-16-33-37(17-22)29-26-28(30-20-31-29)36(21-32-26)19-25(38)18-34-12-14-35(15-13-34)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,16-17,20-21,25,27,38H,12-15,18-19H2,1H3
InChIKeyYZHCCUCYDYPJER-UHFFFAOYSA-N
XLogP3.09
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol (CID 10029272) is 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol is Cc1cnn(-c2ncnc3c2ncn3CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol?
The InChIKey is YZHCCUCYDYPJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-22-16-33-37(17-22)29-26-28(30-20-31-29)36(21-32-26)19-25(38)18-34-12-14-35(15-13-34)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,16-17,20-21,25,27,38H,12-15,18-19H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol has a molecular weight of 508.63 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[6-(4-methylpyrazol-1-yl)purin-9-yl]propan-2-ol is sourced from PubChem (CID 10029272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).