1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol

C25H28N6OS — CID 10367001

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N6OS/c32-21(16-33-25-22-24(27-17-26-22)28-18-29-25)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,32H,11-16H2,(H,26,27,28,29)
InChIKeyOOJSHQPKZJMOHL-UHFFFAOYSA-N
MW460.61 g/mol
LogP3.21
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol (PubChem CID 10367001) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol
PubChem CID10367001
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N6OS/c32-21(16-33-25-22-24(27-17-26-22)28-18-29-25)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,32H,11-16H2,(H,26,27,28,29)
InChIKeyOOJSHQPKZJMOHL-UHFFFAOYSA-N
XLogP3.21
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol (CID 10367001) is 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol is OC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The InChIKey is OOJSHQPKZJMOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c32-21(16-33-25-22-24(27-17-26-22)28-18-29-25)15-30-11-13-31(14-12-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,32H,11-16H2,(H,26,27,28,29).
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol has a molecular weight of 460.61 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 10367001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).