About tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 59361878) has the molecular formula C32H33N5O5
and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate |
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| PubChem CID | 59361878 |
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| Molecular Formula | C32H33N5O5 |
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| Molecular Weight | 567.65 g/mol |
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| Exact Mass | 567.25 |
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| IUPAC Name | tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)COc1cccc(-c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c3ccccc3n2)c1 |
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| InChI | InChI=1S/C32H33N5O5/c1-31(2,3)41-27(38)19-40-23-11-9-10-20(17-23)28-35-25-13-8-7-12-24(25)29(36-28)34-22-14-15-26-21(16-22)18-33-37(26)30(39)42-32(4,5)6/h7-18H,19H2,1-6H3,(H,34,35,36) |
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| InChIKey | TXBKVAXOSZBPOZ-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 117.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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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 | 567.65 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (CID 59361878) is tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)COc1cccc(-c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c3ccccc3n2)c1.
What is the InChIKey of tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The InChIKey is TXBKVAXOSZBPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-31(2,3)41-27(38)19-40-23-11-9-10-20(17-23)28-35-25-13-8-7-12-24(25)29(36-28)34-22-14-15-26-21(16-22)18-33-37(26)30(39)42-32(4,5)6/h7-18H,19H2,1-6H3,(H,34,35,36).
What are the key properties of tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 59361878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).