About N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71625291) has the molecular formula C28H27ClN6O
and a molecular weight of 499.02 g/mol. Its IUPAC name is N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
Molecular Properties
| Compound Name | N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide |
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| PubChem CID | 71625291 |
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| Molecular Formula | C28H27ClN6O |
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| Molecular Weight | 499.02 g/mol |
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| Exact Mass | 498.19 |
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| IUPAC Name | N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1 |
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| InChI | InChI=1S/C28H27ClN6O/c1-20-3-5-24(15-23(20)6-4-21-17-30-27-7-8-31-35(27)19-21)28(36)32-26-14-22(13-25(29)16-26)18-34-11-9-33(2)10-12-34/h3,5,7-8,13-17,19H,9-12,18H2,1-2H3,(H,32,36) |
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| InChIKey | ZHAGZTJIWAFRBI-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 65.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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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 | 499.02 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71625291) is N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is ZHAGZTJIWAFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-20-3-5-24(15-23(20)6-4-21-17-30-27-7-8-31-35(27)19-21)28(36)32-26-14-22(13-25(29)16-26)18-34-11-9-33(2)10-12-34/h3,5,7-8,13-17,19H,9-12,18H2,1-2H3,(H,32,36).
What are the key properties of N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 499.02 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71625291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).