2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol

C18H21FN6O — CID 56904923

IUPAC2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol
SMILESOCCC1CN(c2ncnc3nc[nH]c23)CCN1Cc1ccccc1F
InChIInChI=1S/C18H21FN6O/c19-15-4-2-1-3-13(15)9-24-6-7-25(10-14(24)5-8-26)18-16-17(21-11-20-16)22-12-23-18/h1-4,11-12,14,26H,5-10H2,(H,20,21,22,23)
InChIKeyXYMLRXYJZTUFCE-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.57
Rot. Bonds5

About 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol

2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol (PubChem CID 56904923) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol
PubChem CID56904923
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol
SMILESOCCC1CN(c2ncnc3nc[nH]c23)CCN1Cc1ccccc1F
InChIInChI=1S/C18H21FN6O/c19-15-4-2-1-3-13(15)9-24-6-7-25(10-14(24)5-8-26)18-16-17(21-11-20-16)22-12-23-18/h1-4,11-12,14,26H,5-10H2,(H,20,21,22,23)
InChIKeyXYMLRXYJZTUFCE-UHFFFAOYSA-N
XLogP1.57
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-fluorophenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 70717035
2-[1-[(2-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl]ethanol
CID 45242331
N-(2-fluorophenyl)-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetamide
CID 133417199
2-phenyl-4-(7H-purin-6-yl)thiomorpholine
CID 75431449
2-[(2S)-1-[(2-fluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 30728417
2-[(2S)-4-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 99963545
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45193918
2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45193283
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51635866
2-[(2S)-4-(3-chloro-2-pyridinyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 95861594
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(5-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]ethanol
CID 95880696
2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769968

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol (CID 56904923) is 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol is OCCC1CN(c2ncnc3nc[nH]c23)CCN1Cc1ccccc1F.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol?
The InChIKey is XYMLRXYJZTUFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c19-15-4-2-1-3-13(15)9-24-6-7-25(10-14(24)5-8-26)18-16-17(21-11-20-16)22-12-23-18/h1-4,11-12,14,26H,5-10H2,(H,20,21,22,23).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol?
2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol has a molecular weight of 356.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-4-(7H-purin-6-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 56904923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).