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

C26H17FN4O2 — CID 139222345

IUPAC3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccccc1Oc1nc2c(C#N)cn(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C26H17FN4O2/c1-17-7-5-6-10-22(17)33-26-29-23-18(15-28)16-30(20-8-3-2-4-9-20)24(23)25(32)31(26)21-13-11-19(27)12-14-21/h2-14,16H,1H3
InChIKeyZMQCTUDMBCHOME-UHFFFAOYSA-N
MW436.45 g/mol
LogP5.29
Rot. Bonds4

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

3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 139222345) has the molecular formula C26H17FN4O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID139222345
Molecular FormulaC26H17FN4O2
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1ccccc1Oc1nc2c(C#N)cn(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C26H17FN4O2/c1-17-7-5-6-10-22(17)33-26-29-23-18(15-28)16-30(20-8-3-2-4-9-20)24(23)25(32)31(26)21-13-11-19(27)12-14-21/h2-14,16H,1H3
InChIKeyZMQCTUDMBCHOME-UHFFFAOYSA-N
XLogP5.29
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 139222345) is 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1ccccc1Oc1nc2c(C#N)cn(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ZMQCTUDMBCHOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O2/c1-17-7-5-6-10-22(17)33-26-29-23-18(15-28)16-30(20-8-3-2-4-9-20)24(23)25(32)31(26)21-13-11-19(27)12-14-21/h2-14,16H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 436.45 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methylphenoxy)-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 139222345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).