5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C20H13FN4O — CID 4911374

IUPAC5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccc(-c2ncnc3c(C#N)cn(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C20H13FN4O/c1-26-17-8-2-13(3-9-17)18-20-19(24-12-23-18)14(10-22)11-25(20)16-6-4-15(21)5-7-16/h2-9,11-12H,1H3
InChIKeyFIFPMDACEFIGLQ-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.11
Rot. Bonds3

About 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 4911374) has the molecular formula C20H13FN4O and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID4911374
Molecular FormulaC20H13FN4O
Molecular Weight344.35 g/mol
Exact Mass344.11
IUPAC Name5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1ccc(-c2ncnc3c(C#N)cn(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C20H13FN4O/c1-26-17-8-2-13(3-9-17)18-20-19(24-12-23-18)14(10-22)11-25(20)16-6-4-15(21)5-7-16/h2-9,11-12H,1H3
InChIKeyFIFPMDACEFIGLQ-UHFFFAOYSA-N
XLogP4.11
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 4911374) is 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1ccc(-c2ncnc3c(C#N)cn(-c4ccc(F)cc4)c23)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is FIFPMDACEFIGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O/c1-26-17-8-2-13(3-9-17)18-20-19(24-12-23-18)14(10-22)11-25(20)16-6-4-15(21)5-7-16/h2-9,11-12H,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 344.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 4911374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).