2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol

C18H18F2N4O4 — CID 139538548

IUPAC2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESCC(O)(c1ccc(F)c(F)c1)C1OC(n2ccc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C18H18F2N4O4/c1-18(27,8-2-3-10(19)11(20)6-8)14-12(25)13(26)17(28-14)24-5-4-9-15(21)22-7-23-16(9)24/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)
InChIKeyGULNZZXDQBGOPD-UHFFFAOYSA-N
MW392.36 g/mol
LogP0.82
Rot. Bonds3

About 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol (PubChem CID 139538548) has the molecular formula C18H18F2N4O4 and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
PubChem CID139538548
Molecular FormulaC18H18F2N4O4
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESCC(O)(c1ccc(F)c(F)c1)C1OC(n2ccc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C18H18F2N4O4/c1-18(27,8-2-3-10(19)11(20)6-8)14-12(25)13(26)17(28-14)24-5-4-9-15(21)22-7-23-16(9)24/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)
InChIKeyGULNZZXDQBGOPD-UHFFFAOYSA-N
XLogP0.82
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496783
2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496833
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135318284
(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 159193061
(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135316673
(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307510
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride
CID 155169693
2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496916
(3R)-3-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-3H-2-benzofuran-1-one
CID 165024101

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
The IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol (CID 139538548) is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol is CC(O)(c1ccc(F)c(F)c1)C1OC(n2ccc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
The InChIKey is GULNZZXDQBGOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O4/c1-18(27,8-2-3-10(19)11(20)6-8)14-12(25)13(26)17(28-14)24-5-4-9-15(21)22-7-23-16(9)24/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23).
What are the key properties of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol has a molecular weight of 392.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 139538548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).