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

C22H23F3N6O4 — CID 21074573

IUPAC[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1
InChIInChI=1S/C22H23F3N6O4/c23-22(24,25)13-3-1-12(2-4-13)20(34)30-6-5-14(8-30)29-18-17-19(27-10-26-18)31(11-28-17)21-16(33)7-15(9-32)35-21/h1-4,10-11,14-16,21,32-33H,5-9H2,(H,26,27,29)
InChIKeyNYRYTATWJOTROI-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.81
Rot. Bonds5

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

[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 21074573) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID21074573
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1
InChIInChI=1S/C22H23F3N6O4/c23-22(24,25)13-3-1-12(2-4-13)20(34)30-6-5-14(8-30)29-18-17-19(27-10-26-18)31(11-28-17)21-16(33)7-15(9-32)35-21/h1-4,10-11,14-16,21,32-33H,5-9H2,(H,26,27,29)
InChIKeyNYRYTATWJOTROI-UHFFFAOYSA-N
XLogP1.81
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 21074571
[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 69425888
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,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
(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
(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 154332523
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007

Frequently Asked Questions

What is the IUPAC name of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 21074573) is [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2ncnc3c2ncn3C2OC(CO)CC2O)C1.
What is the InChIKey of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NYRYTATWJOTROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c23-22(24,25)13-3-1-12(2-4-13)20(34)30-6-5-14(8-30)29-18-17-19(27-10-26-18)31(11-28-17)21-16(33)7-15(9-32)35-21/h1-4,10-11,14-16,21,32-33H,5-9H2,(H,26,27,29).
What are the key properties of [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 492.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 21074573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).