About 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 58808890) has the molecular formula C28H37N7O2
and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide |
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| PubChem CID | 58808890 |
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| Molecular Formula | C28H37N7O2 |
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| Molecular Weight | 503.65 g/mol |
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| Exact Mass | 503.30 |
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| IUPAC Name | 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide |
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| SMILES | CC(C)c1ccc(NC(=O)N2CCN(Cc3nc(N[C@H](C(N)=O)C(C)C)c4ccccc4n3)CC2)cc1 |
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| InChI | InChI=1S/C28H37N7O2/c1-18(2)20-9-11-21(12-10-20)30-28(37)35-15-13-34(14-16-35)17-24-31-23-8-6-5-7-22(23)27(32-24)33-25(19(3)4)26(29)36/h5-12,18-19,25H,13-17H2,1-4H3,(H2,29,36)(H,30,37)(H,31,32,33)/t25-/m0/s1 |
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| InChIKey | SELIGLOCYDSCKK-VWLOTQADSA-N |
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| XLogP | 4.02 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.65 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 58808890) is 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCN(Cc3nc(N[C@H](C(N)=O)C(C)C)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is SELIGLOCYDSCKK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-18(2)20-9-11-21(12-10-20)30-28(37)35-15-13-34(14-16-35)17-24-31-23-8-6-5-7-22(23)27(32-24)33-25(19(3)4)26(29)36/h5-12,18-19,25H,13-17H2,1-4H3,(H2,29,36)(H,30,37)(H,31,32,33)/t25-/m0/s1.
What are the key properties of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58808890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).