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

C25H28N6O3 — CID 23633837

IUPAC3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1
InChIInChI=1S/C25H28N6O3/c1-17(2)7-10-31-23-22(20(14-26)24(31)29-11-8-27-9-12-29)28-16-30(25(23)33)15-21(32)18-5-4-6-19(13-18)34-3/h4-7,13,16,27H,8-12,15H2,1-3H3
InChIKeyJSVYXVLDBMCAKD-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.34
Rot. Bonds7

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

3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633837) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID23633837
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1
InChIInChI=1S/C25H28N6O3/c1-17(2)7-10-31-23-22(20(14-26)24(31)29-11-8-27-9-12-29)28-16-30(25(23)33)15-21(32)18-5-4-6-19(13-18)34-3/h4-7,13,16,27H,8-12,15H2,1-3H3
InChIKeyJSVYXVLDBMCAKD-UHFFFAOYSA-N
XLogP2.34
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633837) is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is JSVYXVLDBMCAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17(2)7-10-31-23-22(20(14-26)24(31)29-11-8-27-9-12-29)28-16-30(25(23)33)15-21(32)18-5-4-6-19(13-18)34-3/h4-7,13,16,27H,8-12,15H2,1-3H3.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 460.54 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).