5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H23ClN6O3 — CID 23633349

IUPAC5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(-c4ccccc4Cl)c3c2=O)c1
InChIInChI=1S/C26H23ClN6O3/c1-36-18-6-4-5-17(13-18)22(34)15-32-16-30-23-19(14-28)25(31-11-9-29-10-12-31)33(24(23)26(32)35)21-8-3-2-7-20(21)27/h2-8,13,16,29H,9-12,15H2,1H3
InChIKeyGOSSAVHWFRRFMZ-UHFFFAOYSA-N
MW502.96 g/mol
LogP3.01
Rot. Bonds6

About 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633349) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID23633349
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC Name5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(-c4ccccc4Cl)c3c2=O)c1
InChIInChI=1S/C26H23ClN6O3/c1-36-18-6-4-5-17(13-18)22(34)15-32-16-30-23-19(14-28)25(31-11-9-29-10-12-31)33(24(23)26(32)35)21-8-3-2-7-20(21)27/h2-8,13,16,29H,9-12,15H2,1H3
InChIKeyGOSSAVHWFRRFMZ-UHFFFAOYSA-N
XLogP3.01
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633349) is 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(-c4ccccc4Cl)c3c2=O)c1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is GOSSAVHWFRRFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-36-18-6-4-5-17(13-18)22(34)15-32-16-30-23-19(14-28)25(31-11-9-29-10-12-31)33(24(23)26(32)35)21-8-3-2-7-20(21)27/h2-8,13,16,29H,9-12,15H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 502.96 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).