About N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide
N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide (PubChem CID 146305403) has the molecular formula C33H41N7O4
and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide |
|---|
| PubChem CID | 146305403 |
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| Molecular Formula | C33H41N7O4 |
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| Molecular Weight | 599.74 g/mol |
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| Exact Mass | 599.32 |
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| IUPAC Name | N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide |
|---|
| SMILES | COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)CCNC(C)=O)c2)cn1 |
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| InChI | InChI=1S/C33H41N7O4/c1-23(8-11-35-24(2)41)44-31-18-25(4-5-26(31)20-34)27-21-36-33(37-22-27)38-30-7-6-29(19-32(30)42-3)39-12-9-28(10-13-39)40-14-16-43-17-15-40/h4-7,18-19,21-23,28H,8-17H2,1-3H3,(H,35,41)(H,36,37,38) |
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| InChIKey | AHQQGIJOGBEFHX-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 124.87 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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 599.74 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide?
The IUPAC name of N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide (CID 146305403) is N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide.
What is the SMILES notation for N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide?
The canonical SMILES for N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)CCNC(C)=O)c2)cn1.
What is the InChIKey of N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide?
The InChIKey is AHQQGIJOGBEFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-23(8-11-35-24(2)41)44-31-18-25(4-5-26(31)20-34)27-21-36-33(37-22-27)38-30-7-6-29(19-32(30)42-3)39-12-9-28(10-13-39)40-14-16-43-17-15-40/h4-7,18-19,21-23,28H,8-17H2,1-3H3,(H,35,41)(H,36,37,38).
What are the key properties of N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide?
N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide has a molecular weight of 599.74 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide is sourced from PubChem (CID 146305403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).