(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol

C28H30N8O — CID 10323479

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3ccnc3)ncnc21
InChIInChI=1S/C28H30N8O/c37-24(18-36-21-32-25-27(30-19-31-28(25)36)35-12-11-29-20-35)17-33-13-15-34(16-14-33)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,19-21,24,26,37H,13-18H2/t24-/m0/s1
InChIKeyUEMUCCMRAMIDIS-DEOSSOPVSA-N
MW494.60 g/mol
LogP2.78
Rot. Bonds8

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol (PubChem CID 10323479) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol
PubChem CID10323479
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3ccnc3)ncnc21
InChIInChI=1S/C28H30N8O/c37-24(18-36-21-32-25-27(30-19-31-28(25)36)35-12-11-29-20-35)17-33-13-15-34(16-14-33)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,19-21,24,26,37H,13-18H2/t24-/m0/s1
InChIKeyUEMUCCMRAMIDIS-DEOSSOPVSA-N
XLogP2.78
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol (CID 10323479) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol is O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3ccnc3)ncnc21.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol?
The InChIKey is UEMUCCMRAMIDIS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N8O/c37-24(18-36-21-32-25-27(30-19-31-28(25)36)35-12-11-29-20-35)17-33-13-15-34(16-14-33)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,19-21,24,26,37H,13-18H2/t24-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol has a molecular weight of 494.60 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-imidazol-1-ylpurin-9-yl)propan-2-ol is sourced from PubChem (CID 10323479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).