(2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol

C17H16FN7O — CID 69150550

IUPAC(2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol
SMILESCc1cc(-n2cnc3cnc(N[C@@H](CO)c4ccc(F)cc4)nc32)n[nH]1
InChIInChI=1S/C17H16FN7O/c1-10-6-15(24-23-10)25-9-20-13-7-19-17(22-16(13)25)21-14(8-26)11-2-4-12(18)5-3-11/h2-7,9,14,26H,8H2,1H3,(H,23,24)(H,19,21,22)/t14-/m0/s1
InChIKeyLTNPKHSHHUGWJN-AWEZNQCLSA-N
MW353.36 g/mol
LogP2.13
Rot. Bonds5

About (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol

(2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol (PubChem CID 69150550) has the molecular formula C17H16FN7O and a molecular weight of 353.36 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol
PubChem CID69150550
Molecular FormulaC17H16FN7O
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name(2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol
SMILESCc1cc(-n2cnc3cnc(N[C@@H](CO)c4ccc(F)cc4)nc32)n[nH]1
InChIInChI=1S/C17H16FN7O/c1-10-6-15(24-23-10)25-9-20-13-7-19-17(22-16(13)25)21-14(8-26)11-2-4-12(18)5-3-11/h2-7,9,14,26H,8H2,1H3,(H,23,24)(H,19,21,22)/t14-/m0/s1
InChIKeyLTNPKHSHHUGWJN-AWEZNQCLSA-N
XLogP2.13
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol?
The IUPAC name of (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol (CID 69150550) is (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol.
What is the SMILES notation for (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol?
The canonical SMILES for (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol is Cc1cc(-n2cnc3cnc(N[C@@H](CO)c4ccc(F)cc4)nc32)n[nH]1.
What is the InChIKey of (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol?
The InChIKey is LTNPKHSHHUGWJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16FN7O/c1-10-6-15(24-23-10)25-9-20-13-7-19-17(22-16(13)25)21-14(8-26)11-2-4-12(18)5-3-11/h2-7,9,14,26H,8H2,1H3,(H,23,24)(H,19,21,22)/t14-/m0/s1.
What are the key properties of (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol?
(2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol has a molecular weight of 353.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenyl)-2-[[9-(5-methyl-1H-pyrazol-3-yl)purin-2-yl]amino]ethanol is sourced from PubChem (CID 69150550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).