(2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

C21H23FN6O4 — CID 10048981

IUPAC(2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C21H23FN6O4/c22-15-4-2-1-3-14(15)20(31)27-6-5-12(8-27)26-18-17-19(24-10-23-18)28(11-25-17)21-16(30)7-13(9-29)32-21/h1-4,10-13,16,21,29-30H,5-9H2,(H,23,24,26)/t12?,13-,16+,21+/m0/s1
InChIKeyAFUIROHXZUNVTG-CNOOBQMHSA-N
MW442.45 g/mol
LogP0.93
Rot. Bonds5

About (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

(2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 10048981) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID10048981
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name(2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C21H23FN6O4/c22-15-4-2-1-3-14(15)20(31)27-6-5-12(8-27)26-18-17-19(24-10-23-18)28(11-25-17)21-16(30)7-13(9-29)32-21/h1-4,10-13,16,21,29-30H,5-9H2,(H,23,24,26)/t12?,13-,16+,21+/m0/s1
InChIKeyAFUIROHXZUNVTG-CNOOBQMHSA-N
XLogP0.93
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 10048981) is (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is O=C(c1ccccc1F)N1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1.
What is the InChIKey of (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is AFUIROHXZUNVTG-CNOOBQMHSA-N. The full InChI is InChI=1S/C21H23FN6O4/c22-15-4-2-1-3-14(15)20(31)27-6-5-12(8-27)26-18-17-19(24-10-23-18)28(11-25-17)21-16(30)7-13(9-29)32-21/h1-4,10-13,16,21,29-30H,5-9H2,(H,23,24,26)/t12?,13-,16+,21+/m0/s1.
What are the key properties of (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
(2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 442.45 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 10048981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).