1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol

C19H19F3N4O2 — CID 145183384

IUPAC1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)O1
InChIInChI=1S/C19H19F3N4O2/c1-18(27,11-2-4-12(5-3-11)19(20,21)22)14-6-7-15(28-14)26-9-8-13-16(23)24-10-25-17(13)26/h2-5,8-10,14-15,27H,6-7H2,1H3,(H2,23,24,25)/t14-,15+,18?/m0/s1
InChIKeyIOJYROAEQRZQBJ-DYNVDGSKSA-N
MW392.38 g/mol
LogP3.62
Rot. Bonds3

About 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol

1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 145183384) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID145183384
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)O1
InChIInChI=1S/C19H19F3N4O2/c1-18(27,11-2-4-12(5-3-11)19(20,21)22)14-6-7-15(28-14)26-9-8-13-16(23)24-10-25-17(13)26/h2-5,8-10,14-15,27H,6-7H2,1H3,(H2,23,24,25)/t14-,15+,18?/m0/s1
InChIKeyIOJYROAEQRZQBJ-DYNVDGSKSA-N
XLogP3.62
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethanamine;7-[5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365041
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
CID 139538548
7-[(2R,5S)-5-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 145263672
7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 170081693
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 122669390
7-[5-[[2-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 130419247
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
[5-(6-aminopurin-9-yl)oxolan-2-yl]methanetriol
CID 167504350
(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
CID 131965804

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 145183384) is 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol is CC(O)(c1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)O1.
What is the InChIKey of 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is IOJYROAEQRZQBJ-DYNVDGSKSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-18(27,11-2-4-12(5-3-11)19(20,21)22)14-6-7-15(28-14)26-9-8-13-16(23)24-10-25-17(13)26/h2-5,8-10,14-15,27H,6-7H2,1H3,(H2,23,24,25)/t14-,15+,18?/m0/s1.
What are the key properties of 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 392.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 145183384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).