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

C28H30N8O — CID 10413415

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccn3)ncnc21
InChIInChI=1S/C28H30N8O/c37-24(19-35-21-31-25-27(35)29-20-30-28(25)36-13-7-12-32-36)18-33-14-16-34(17-15-33)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20-21,24,26,37H,14-19H2/t24-/m0/s1
InChIKeyLWMZHFVRUBBCJI-DEOSSOPVSA-N
MW494.60 g/mol
LogP2.78
Rot. Bonds8

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

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol (PubChem CID 10413415) 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-pyrazol-1-ylpurin-9-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol
PubChem CID10413415
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccn3)ncnc21
InChIInChI=1S/C28H30N8O/c37-24(19-35-21-31-25-27(35)29-20-30-28(25)36-13-7-12-32-36)18-33-14-16-34(17-15-33)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20-21,24,26,37H,14-19H2/t24-/m0/s1
InChIKeyLWMZHFVRUBBCJI-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

Analyze (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol with MolForge

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Related Compounds

Pf-04217903
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Bay-41-8543
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Vabametkib
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(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
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N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
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US9266891, III-19
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1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol
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CID 59341978
2-(4-Fluorophenyl)-3-pyridin-4-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)imidazo[1,2-b]pyridazine
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol (CID 10413415) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol is O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccn3)ncnc21.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol?
The InChIKey is LWMZHFVRUBBCJI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N8O/c37-24(19-35-21-31-25-27(35)29-20-30-28(25)36-13-7-12-32-36)18-33-14-16-34(17-15-33)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20-21,24,26,37H,14-19H2/t24-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-1-ylpurin-9-yl)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-pyrazol-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-pyrazol-1-ylpurin-9-yl)propan-2-ol is sourced from PubChem (CID 10413415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).