2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol

C22H26F2N8O — CID 131953498

IUPAC2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
SMILESCCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIInChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1
InChIKeyHVFVQLFPRQYJTR-ZDUSSCGKSA-N
MW456.50 g/mol
LogP3.35
Rot. Bonds7

About 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol (PubChem CID 131953498) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
PubChem CID131953498
Molecular FormulaC22H26F2N8O
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC Name2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
SMILESCCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIInChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1
InChIKeyHVFVQLFPRQYJTR-ZDUSSCGKSA-N
XLogP3.35
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol (CID 131953498) is 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol is CCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21.
What is the InChIKey of 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
The InChIKey is HVFVQLFPRQYJTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 456.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 131953498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).