(2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol

C24H23FN4O5 — CID 175677554

IUPAC(2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
SMILESC[C@@]1(CO)O[C@@H](n2cc(-c3ccc(O)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H23FN4O5/c1-24(11-30)20(33)19(32)23(34-24)29-10-17(13-2-8-16(31)9-3-13)18-21(26-12-27-22(18)29)28-15-6-4-14(25)5-7-15/h2-10,12,19-20,23,30-33H,11H2,1H3,(H,26,27,28)/t19-,20+,23-,24+/m1/s1
InChIKeyPQICSTIBTHVRSV-JDBUVZGPSA-N
MW466.47 g/mol
LogP2.69
Rot. Bonds5

About (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol

(2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol (PubChem CID 175677554) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
PubChem CID175677554
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
SMILESC[C@@]1(CO)O[C@@H](n2cc(-c3ccc(O)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H23FN4O5/c1-24(11-30)20(33)19(32)23(34-24)29-10-17(13-2-8-16(31)9-3-13)18-21(26-12-27-22(18)29)28-15-6-4-14(25)5-7-15/h2-10,12,19-20,23,30-33H,11H2,1H3,(H,26,27,28)/t19-,20+,23-,24+/m1/s1
InChIKeyPQICSTIBTHVRSV-JDBUVZGPSA-N
XLogP2.69
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol (CID 175677554) is (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol is C[C@@]1(CO)O[C@@H](n2cc(-c3ccc(O)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The InChIKey is PQICSTIBTHVRSV-JDBUVZGPSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-24(11-30)20(33)19(32)23(34-24)29-10-17(13-2-8-16(31)9-3-13)18-21(26-12-27-22(18)29)28-15-6-4-14(25)5-7-15/h2-10,12,19-20,23,30-33H,11H2,1H3,(H,26,27,28)/t19-,20+,23-,24+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
(2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol has a molecular weight of 466.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-2-methyloxolane-3,4-diol is sourced from PubChem (CID 175677554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).