(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol

C29H30N6OS — CID 10436376

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2cccs2)c2ncnc1-2
InChIInChI=1S/C29H30N6OS/c36-24(19-35-21-32-26(25-12-7-17-37-25)27-29(35)31-20-30-27)18-33-13-15-34(16-14-33)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,17,20-21,24,28,36H,13-16,18-19H2/t24-/m0/s1
InChIKeyJHJXZPGLFYLGMZ-DEOSSOPVSA-N
MW510.67 g/mol
LogP4.27
Rot. Bonds8

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol (PubChem CID 10436376) has the molecular formula C29H30N6OS and a molecular weight of 510.67 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol
PubChem CID10436376
Molecular FormulaC29H30N6OS
Molecular Weight510.67 g/mol
Exact Mass510.22
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2cccs2)c2ncnc1-2
InChIInChI=1S/C29H30N6OS/c36-24(19-35-21-32-26(25-12-7-17-37-25)27-29(35)31-20-30-27)18-33-13-15-34(16-14-33)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,17,20-21,24,28,36H,13-16,18-19H2/t24-/m0/s1
InChIKeyJHJXZPGLFYLGMZ-DEOSSOPVSA-N
XLogP4.27
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol (CID 10436376) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol is O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2cccs2)c2ncnc1-2.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol?
The InChIKey is JHJXZPGLFYLGMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N6OS/c36-24(19-35-21-32-26(25-12-7-17-37-25)27-29(35)31-20-30-27)18-33-13-15-34(16-14-33)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,17,20-21,24,28,36H,13-16,18-19H2/t24-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol has a molecular weight of 510.67 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-thiophen-2-ylpurin-3-yl)propan-2-ol is sourced from PubChem (CID 10436376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).