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

C21H23FN6O4 — CID 21074571

IUPAC(4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1
InChIInChI=1S/C21H23FN6O4/c22-13-3-1-12(2-4-13)20(31)27-6-5-14(8-27)26-18-17-19(24-10-23-18)28(11-25-17)21-16(30)7-15(9-29)32-21/h1-4,10-11,14-16,21,29-30H,5-9H2,(H,23,24,26)
InChIKeyUBHMODPMTPUDCA-UHFFFAOYSA-N
MW442.45 g/mol
LogP0.93
Rot. Bonds5

About (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

(4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 21074571) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID21074571
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name(4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1
InChIInChI=1S/C21H23FN6O4/c22-13-3-1-12(2-4-13)20(31)27-6-5-14(8-27)26-18-17-19(24-10-23-18)28(11-25-17)21-16(30)7-15(9-29)32-21/h1-4,10-11,14-16,21,29-30H,5-9H2,(H,23,24,26)
InChIKeyUBHMODPMTPUDCA-UHFFFAOYSA-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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Related Compounds

[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 69425888
[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 21074573
1-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 21074565
3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde
CID 87830197
4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde
CID 87829845
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2R,5S)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725646
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 21074571) is (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1.
What is the InChIKey of (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is UBHMODPMTPUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4/c22-13-3-1-12(2-4-13)20(31)27-6-5-14(8-27)26-18-17-19(24-10-23-18)28(11-25-17)21-16(30)7-15(9-29)32-21/h1-4,10-11,14-16,21,29-30H,5-9H2,(H,23,24,26).
What are the key properties of (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
(4-fluorophenyl)-[3-[[9-[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 (4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 21074571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).