3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C24H23N7O3S — CID 23633916

About 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633916) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 23633916
• Molecular Formula: C24H23N7O3S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.16
• IUPAC Name: 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(Cc4cscn4)c3c2=O)c1
• InChI: InChI=1S/C24H23N7O3S/c1-34-18-4-2-3-16(9-18)20(32)12-30-14-27-21-19(10-25)23(29-7-5-26-6-8-29)31(22(21)24(30)33)11-17-13-35-15-28-17/h2-4,9,13-15,26H,5-8,11-12H2,1H3
• InChIKey: ALJCNKPKOCDNBL-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 118.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633916) is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(Cc4cscn4)c3c2=O)c1.

What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is ALJCNKPKOCDNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-34-18-4-2-3-16(9-18)20(32)12-30-14-27-21-19(10-25)23(29-7-5-26-6-8-29)31(22(21)24(30)33)11-17-13-35-15-28-17/h2-4,9,13-15,26H,5-8,11-12H2,1H3.

What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 489.56 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-yl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).