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

C52H34F2N8O6 — CID 139075164

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.COc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/2C26H17FN4O3/c2*1-33-21-11-13-22(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*2-14,16H,1H3
InChIKeyMMPHUYMQHYVTAS-UHFFFAOYSA-N
MW904.89 g/mol
LogP9.98
Rot. Bonds10

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 139075164) has the molecular formula C52H34F2N8O6 and a molecular weight of 904.89 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 CID139075164
Molecular FormulaC52H34F2N8O6
Molecular Weight904.89 g/mol
Exact Mass904.26
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.COc1ccc(Oc2nc3c(C#N)cn(-c4ccccc4)c3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/2C26H17FN4O3/c2*1-33-21-11-13-22(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*2-14,16H,1H3
InChIKeyMMPHUYMQHYVTAS-UHFFFAOYSA-N
XLogP9.98
TPSA164.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.89
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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 139075164) 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.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 MMPHUYMQHYVTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H17FN4O3/c2*1-33-21-11-13-22(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*2-14,16H,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 904.89 g/mol, XLogP of 9.98, 10 rotatable bonds, 0 hydrogen bond donors, and 14 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 139075164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).