3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol

C21H21N3O4 — CID 138555810

IUPAC3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(-c2cn(-c3ccccc3)c3c2C(O)N=CN3)cc1
InChIInChI=1S/C21H21N3O4/c25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h1-10,13,16,21,25-27H,11-12H2,(H,22,23)
InChIKeyAPWWEYRTTZLLNT-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.32
Rot. Bonds6

About 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol

3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol (PubChem CID 138555810) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol
PubChem CID138555810
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(-c2cn(-c3ccccc3)c3c2C(O)N=CN3)cc1
InChIInChI=1S/C21H21N3O4/c25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h1-10,13,16,21,25-27H,11-12H2,(H,22,23)
InChIKeyAPWWEYRTTZLLNT-UHFFFAOYSA-N
XLogP2.32
TPSA99.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol (CID 138555810) is 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol is OCC(O)COc1ccc(-c2cn(-c3ccccc3)c3c2C(O)N=CN3)cc1.
What is the InChIKey of 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol?
The InChIKey is APWWEYRTTZLLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h1-10,13,16,21,25-27H,11-12H2,(H,22,23).
What are the key properties of 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol?
3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol has a molecular weight of 379.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol is sourced from PubChem (CID 138555810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).