3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H17FN4O3 — CID 91610662

IUPAC3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H17FN4O3/c1-33-21-11-13-22(14-12-21)34-26-29-23-17(15-28)16-30(19-5-3-2-4-6-19)24(23)25(32)31(26)20-9-7-18(27)8-10-20/h2-14,16H,1H3
InChIKeyKPPXWTNBJAINEJ-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.99
Rot. Bonds5

About 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 91610662) has the molecular formula C26H17FN4O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID91610662
Molecular FormulaC26H17FN4O3
Molecular Weight452.45 g/mol
Exact Mass452.13
IUPAC Name3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H17FN4O3/c1-33-21-11-13-22(14-12-21)34-26-29-23-17(15-28)16-30(19-5-3-2-4-6-19)24(23)25(32)31(26)20-9-7-18(27)8-10-20/h2-14,16H,1H3
InChIKeyKPPXWTNBJAINEJ-UHFFFAOYSA-N
XLogP4.99
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 91610662) is 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is KPPXWTNBJAINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O3/c1-33-21-11-13-22(14-12-21)34-26-29-23-17(15-28)16-30(19-5-3-2-4-6-19)24(23)25(32)31(26)20-9-7-18(27)8-10-20/h2-14,16H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 452.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 91610662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).