About 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide (PubChem CID 57293595) has the molecular formula C29H38N6O6S
and a molecular weight of 598.73 g/mol. Its IUPAC name is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide.
Molecular Properties
| Compound Name | 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide |
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| PubChem CID | 57293595 |
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| Molecular Formula | C29H38N6O6S |
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| Molecular Weight | 598.73 g/mol |
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| Exact Mass | 598.26 |
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| IUPAC Name | 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCN(C)CC2)nc1OCCC(N)=O |
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| InChI | InChI=1S/C29H38N6O6S/c1-29(2,3)20-10-12-21(13-11-20)42(37,38)33-26-25(41-23-9-7-6-8-22(23)39-5)27(40-19-14-24(30)36)32-28(31-26)35-17-15-34(4)16-18-35/h6-13H,14-19H2,1-5H3,(H2,30,36)(H,31,32,33) |
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| InChIKey | KRTLRJYMJGDMDM-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 149.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.73 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide?
The IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide (CID 57293595) is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide.
What is the SMILES notation for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide?
The canonical SMILES for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCN(C)CC2)nc1OCCC(N)=O.
What is the InChIKey of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide?
The InChIKey is KRTLRJYMJGDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-29(2,3)20-10-12-21(13-11-20)42(37,38)33-26-25(41-23-9-7-6-8-22(23)39-5)27(40-19-14-24(30)36)32-28(31-26)35-17-15-34(4)16-18-35/h6-13H,14-19H2,1-5H3,(H2,30,36)(H,31,32,33).
What are the key properties of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide?
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide has a molecular weight of 598.73 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide is sourced from PubChem (CID 57293595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).