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

C31H32N6O — CID 10481244

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2ccccc2)c2ncnc1-2
InChIInChI=1S/C31H32N6O/c38-27(21-37-23-34-28(24-10-4-1-5-11-24)29-31(37)33-22-32-29)20-35-16-18-36(19-17-35)30(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23,27,30,38H,16-21H2/t27-/m0/s1
InChIKeyQFTHCPHICSULPM-MHZLTWQESA-N
MW504.64 g/mol
LogP4.21
Rot. Bonds8

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

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol (PubChem CID 10481244) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol
PubChem CID10481244
Molecular FormulaC31H32N6O
Molecular Weight504.64 g/mol
Exact Mass504.26
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2ccccc2)c2ncnc1-2
InChIInChI=1S/C31H32N6O/c38-27(21-37-23-34-28(24-10-4-1-5-11-24)29-31(37)33-22-32-29)20-35-16-18-36(19-17-35)30(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23,27,30,38H,16-21H2/t27-/m0/s1
InChIKeyQFTHCPHICSULPM-MHZLTWQESA-N
XLogP4.21
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol (CID 10481244) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol is O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2ccccc2)c2ncnc1-2.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol?
The InChIKey is QFTHCPHICSULPM-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N6O/c38-27(21-37-23-34-28(24-10-4-1-5-11-24)29-31(37)33-22-32-29)20-35-16-18-36(19-17-35)30(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23,27,30,38H,16-21H2/t27-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol has a molecular weight of 504.64 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-phenylpurin-3-yl)propan-2-ol is sourced from PubChem (CID 10481244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).