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

C23H21FN4O3 — CID 57301565

IUPAC(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C23H21FN4O3/c24-11-17-19(29)20(30)23(31-17)28-12-16(14-7-3-1-4-8-14)18-21(25-13-26-22(18)28)27-15-9-5-2-6-10-15/h1-10,12-13,17,19-20,23,29-30H,11H2,(H,25,26,27)/t17-,19-,20-,23-/m1/s1
InChIKeyNZTBSJXXNKYRQA-ZDXOVATRSA-N
MW420.44 g/mol
LogP3.43
Rot. Bonds5

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

(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol (PubChem CID 57301565) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol
PubChem CID57301565
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C23H21FN4O3/c24-11-17-19(29)20(30)23(31-17)28-12-16(14-7-3-1-4-8-14)18-21(25-13-26-22(18)28)27-15-9-5-2-6-10-15/h1-10,12-13,17,19-20,23,29-30H,11H2,(H,25,26,27)/t17-,19-,20-,23-/m1/s1
InChIKeyNZTBSJXXNKYRQA-ZDXOVATRSA-N
XLogP3.43
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol (CID 57301565) is (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc21.
What is the InChIKey of (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol?
The InChIKey is NZTBSJXXNKYRQA-ZDXOVATRSA-N. The full InChI is InChI=1S/C23H21FN4O3/c24-11-17-19(29)20(30)23(31-17)28-12-16(14-7-3-1-4-8-14)18-21(25-13-26-22(18)28)27-15-9-5-2-6-10-15/h1-10,12-13,17,19-20,23,29-30H,11H2,(H,25,26,27)/t17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol has a molecular weight of 420.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol is sourced from PubChem (CID 57301565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).