(5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol

C24H21FN4O4 — CID 175677538

IUPAC(5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol
SMILESOc1ccc(-c2cn([C@@H]3OC4(CC4)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)cc1
InChIInChI=1S/C24H21FN4O4/c25-14-3-5-15(6-4-14)28-21-18-17(13-1-7-16(30)8-2-13)11-29(22(18)27-12-26-21)23-19(31)20(32)24(33-23)9-10-24/h1-8,11-12,19-20,23,30-32H,9-10H2,(H,26,27,28)/t19-,20+,23-/m1/s1
InChIKeyHOIIHQIAZJEBPI-ZRCGQRJVSA-N
MW448.45 g/mol
LogP3.47
Rot. Bonds4

About (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol

(5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol (PubChem CID 175677538) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol.

Molecular Properties

Compound Name(5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol
PubChem CID175677538
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name(5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol
SMILESOc1ccc(-c2cn([C@@H]3OC4(CC4)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)cc1
InChIInChI=1S/C24H21FN4O4/c25-14-3-5-15(6-4-14)28-21-18-17(13-1-7-16(30)8-2-13)11-29(22(18)27-12-26-21)23-19(31)20(32)24(33-23)9-10-24/h1-8,11-12,19-20,23,30-32H,9-10H2,(H,26,27,28)/t19-,20+,23-/m1/s1
InChIKeyHOIIHQIAZJEBPI-ZRCGQRJVSA-N
XLogP3.47
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol?
The IUPAC name of (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol (CID 175677538) is (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol.
What is the SMILES notation for (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol?
The canonical SMILES for (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol is Oc1ccc(-c2cn([C@@H]3OC4(CC4)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)cc1.
What is the InChIKey of (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol?
The InChIKey is HOIIHQIAZJEBPI-ZRCGQRJVSA-N. The full InChI is InChI=1S/C24H21FN4O4/c25-14-3-5-15(6-4-14)28-21-18-17(13-1-7-16(30)8-2-13)11-29(22(18)27-12-26-21)23-19(31)20(32)24(33-23)9-10-24/h1-8,11-12,19-20,23,30-32H,9-10H2,(H,26,27,28)/t19-,20+,23-/m1/s1.
What are the key properties of (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol?
(5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol has a molecular weight of 448.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-5-[4-(4-fluoroanilino)-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxaspiro[2.4]heptane-6,7-diol is sourced from PubChem (CID 175677538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).