About N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 134564790) has the molecular formula C27H29F3N8O
and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
Molecular Properties
| Compound Name | N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide |
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| PubChem CID | 134564790 |
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| Molecular Formula | C27H29F3N8O |
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| Molecular Weight | 538.58 g/mol |
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| Exact Mass | 538.24 |
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| IUPAC Name | N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide |
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| SMILES | CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5nc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C27H29F3N8O/c1-36-7-9-38(10-8-36)16-19-4-3-17(11-21(19)27(28,29)30)12-25(39)34-24-14-23(37(2)35-24)18-5-6-22-20(13-18)15-32-26(31)33-22/h3-6,11,13-15H,7-10,12,16H2,1-2H3,(H2,31,32,33)(H,34,35,39) |
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| InChIKey | FRGYIKUFVTYLFQ-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 538.58 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 134564790) is N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5nc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FRGYIKUFVTYLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-36-7-9-38(10-8-36)16-19-4-3-17(11-21(19)27(28,29)30)12-25(39)34-24-14-23(37(2)35-24)18-5-6-22-20(13-18)15-32-26(31)33-22/h3-6,11,13-15H,7-10,12,16H2,1-2H3,(H2,31,32,33)(H,34,35,39).
What are the key properties of N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 538.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 134564790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).