About 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 24901165) has the molecular formula C34H40N6O2
and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide |
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| PubChem CID | 24901165 |
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| Molecular Formula | C34H40N6O2 |
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| Molecular Weight | 564.73 g/mol |
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| Exact Mass | 564.32 |
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| IUPAC Name | 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide |
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| SMILES | Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(N3CCN(C)CC3)cn2)c(=O)n(C)c1 |
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| InChI | InChI=1S/C34H40N6O2/c1-23-28(8-7-9-29(23)37-32(41)24-10-12-26(13-11-24)34(2,3)4)25-20-30(33(42)39(6)22-25)36-31-15-14-27(21-35-31)40-18-16-38(5)17-19-40/h7-15,20-22H,16-19H2,1-6H3,(H,35,36)(H,37,41) |
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| InChIKey | HFTNEZGDPAHPNU-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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| TPSA | 82.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.73 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 24901165) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(N3CCN(C)CC3)cn2)c(=O)n(C)c1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The InChIKey is HFTNEZGDPAHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-23-28(8-7-9-29(23)37-32(41)24-10-12-26(13-11-24)34(2,3)4)25-20-30(33(42)39(6)22-25)36-31-15-14-27(21-35-31)40-18-16-38(5)17-19-40/h7-15,20-22H,16-19H2,1-6H3,(H,35,36)(H,37,41).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 564.73 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 24901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).