(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol

C20H19F3N4O3 — CID 153401794

IUPAC(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol
SMILESC=C(c1cc(F)cc(C(F)F)c1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O
InChIInChI=1S/C20H19F3N4O3/c1-9(10-5-11(16(22)23)7-12(21)6-10)15-20(2,29)14(28)19(30-15)27-4-3-13-17(24)25-8-26-18(13)27/h3-8,14-16,19,28-29H,1H2,2H3,(H2,24,25,26)/t14-,15+,19+,20-/m0/s1
InChIKeyZXWRSWQMHFPNMT-BWMZKYQQSA-N
MW420.39 g/mol
LogP2.81
Rot. Bonds4

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol (PubChem CID 153401794) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol
PubChem CID153401794
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol
SMILESC=C(c1cc(F)cc(C(F)F)c1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O
InChIInChI=1S/C20H19F3N4O3/c1-9(10-5-11(16(22)23)7-12(21)6-10)15-20(2,29)14(28)19(30-15)27-4-3-13-17(24)25-8-26-18(13)27/h3-8,14-16,19,28-29H,1H2,2H3,(H2,24,25,26)/t14-,15+,19+,20-/m0/s1
InChIKeyZXWRSWQMHFPNMT-BWMZKYQQSA-N
XLogP2.81
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol
CID 166770868
(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 158490894
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 137479677
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 161339467
(2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde
CID 167109871
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid
CID 137479779
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol
CID 161416049
(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 160857685
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198
(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 146347145
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1,5-dimethylcyclopentane-1,2-diol
CID 175806544

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol (CID 153401794) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol is C=C(c1cc(F)cc(C(F)F)c1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol?
The InChIKey is ZXWRSWQMHFPNMT-BWMZKYQQSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-9(10-5-11(16(22)23)7-12(21)6-10)15-20(2,29)14(28)19(30-15)27-4-3-13-17(24)25-8-26-18(13)27/h3-8,14-16,19,28-29H,1H2,2H3,(H2,24,25,26)/t14-,15+,19+,20-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol has a molecular weight of 420.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 153401794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).