About 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 69018439) 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-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
Molecular Properties
| Compound Name | 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile |
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| PubChem CID | 69018439 |
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| Molecular Formula | C25H28N6O3 |
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| Molecular Weight | 460.54 g/mol |
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| Exact Mass | 460.22 |
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| IUPAC Name | 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile |
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| SMILES | COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4C[C@H]4C)c3c2=O)c1 |
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| InChI | InChI=1S/C25H28N6O3/c1-16-10-18(16)13-31-23-22(20(12-26)24(31)29-8-6-27-7-9-29)28-15-30(25(23)33)14-21(32)17-4-3-5-19(11-17)34-2/h3-5,11,15-16,18,27H,6-10,13-14H2,1-2H3/t16-,18?/m1/s1 |
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| InChIKey | NCDBFKPTGHNDHH-PYUWXLGESA-N |
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| XLogP | 2.03 |
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| TPSA | 105.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.54 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 69018439) is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-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-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC4C[C@H]4C)c3c2=O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is NCDBFKPTGHNDHH-PYUWXLGESA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-10-18(16)13-31-23-22(20(12-26)24(31)29-8-6-27-7-9-29)28-15-30(25(23)33)14-21(32)17-4-3-5-19(11-17)34-2/h3-5,11,15-16,18,27H,6-10,13-14H2,1-2H3/t16-,18?/m1/s1.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 460.54 g/mol, XLogP of 2.03, 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-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 69018439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).