(2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C22H19FN4O3 — CID 10319137

IUPAC(2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc21
InChIInChI=1S/C22H19FN4O3/c23-14-6-8-15(9-7-14)26-20-18-16(13-4-2-1-3-5-13)10-27(21(18)25-12-24-20)22-19(29)17(28)11-30-22/h1-10,12,17,19,22,28-29H,11H2,(H,24,25,26)/t17-,19-,22-/m1/s1
InChIKeyHVQZWOMUPXMYBM-SFGWALBWSA-N
MW406.42 g/mol
LogP3.23
Rot. Bonds4

About (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 10319137) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID10319137
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name(2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc21
InChIInChI=1S/C22H19FN4O3/c23-14-6-8-15(9-7-14)26-20-18-16(13-4-2-1-3-5-13)10-27(21(18)25-12-24-20)22-19(29)17(28)11-30-22/h1-10,12,17,19,22,28-29H,11H2,(H,24,25,26)/t17-,19-,22-/m1/s1
InChIKeyHVQZWOMUPXMYBM-SFGWALBWSA-N
XLogP3.23
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 10319137) is (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc21.
What is the InChIKey of (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is HVQZWOMUPXMYBM-SFGWALBWSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-14-6-8-15(9-7-14)26-20-18-16(13-4-2-1-3-5-13)10-27(21(18)25-12-24-20)22-19(29)17(28)11-30-22/h1-10,12,17,19,22,28-29H,11H2,(H,24,25,26)/t17-,19-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 406.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 10319137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).