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

C29H31N7O — CID 11755451

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-n2cccc2)c2ncnc1-2
InChIInChI=1S/C29H31N7O/c37-25(20-36-22-32-29(35-13-7-8-14-35)26-28(36)31-21-30-26)19-33-15-17-34(18-16-33)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,21-22,25,27,37H,15-20H2/t25-/m0/s1
InChIKeyLLEPRCZBXYDJTE-VWLOTQADSA-N
MW493.62 g/mol
LogP3.34
Rot. Bonds8

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

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol (PubChem CID 11755451) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol
PubChem CID11755451
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-n2cccc2)c2ncnc1-2
InChIInChI=1S/C29H31N7O/c37-25(20-36-22-32-29(35-13-7-8-14-35)26-28(36)31-21-30-26)19-33-15-17-34(18-16-33)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,21-22,25,27,37H,15-20H2/t25-/m0/s1
InChIKeyLLEPRCZBXYDJTE-VWLOTQADSA-N
XLogP3.34
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.34
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-pyrrol-1-ylpurin-3-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol (CID 11755451) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol is O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-n2cccc2)c2ncnc1-2.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol?
The InChIKey is LLEPRCZBXYDJTE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31N7O/c37-25(20-36-22-32-29(35-13-7-8-14-35)26-28(36)31-21-30-26)19-33-15-17-34(18-16-33)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,21-22,25,27,37H,15-20H2/t25-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-3-yl)propan-2-ol has a molecular weight of 493.62 g/mol, XLogP of 3.34, 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-pyrrol-1-ylpurin-3-yl)propan-2-ol is sourced from PubChem (CID 11755451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).