About 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide
1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide (PubChem CID 139391240) has the molecular formula C31H37FN8O3
and a molecular weight of 588.69 g/mol. Its IUPAC name is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide.
Molecular Properties
| Compound Name | 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide |
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| PubChem CID | 139391240 |
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| Molecular Formula | C31H37FN8O3 |
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| Molecular Weight | 588.69 g/mol |
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| Exact Mass | 588.30 |
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| IUPAC Name | 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide |
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| SMILES | CCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OCCN6CCOCC6)ccc54)n3)c2)CC1 |
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| InChI | InChI=1S/C31H37FN8O3/c1-2-37-8-10-39(11-9-37)23-5-3-4-22(18-23)35-31-34-20-27(32)30(36-31)40-21-26(29(33)41)25-19-24(6-7-28(25)40)43-17-14-38-12-15-42-16-13-38/h3-7,18-21H,2,8-17H2,1H3,(H2,33,41)(H,34,35,36) |
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| InChIKey | YZWYLTGUPOMNJP-UHFFFAOYSA-N |
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| XLogP | 3.26 |
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| TPSA | 114.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.69 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?
The IUPAC name of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide (CID 139391240) is 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?
The canonical SMILES for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide is CCN1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5cc(OCCN6CCOCC6)ccc54)n3)c2)CC1.
What is the InChIKey of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?
The InChIKey is YZWYLTGUPOMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-2-37-8-10-39(11-9-37)23-5-3-4-22(18-23)35-31-34-20-27(32)30(36-31)40-21-26(29(33)41)25-19-24(6-7-28(25)40)43-17-14-38-12-15-42-16-13-38/h3-7,18-21H,2,8-17H2,1H3,(H2,33,41)(H,34,35,36).
What are the key properties of 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide?
1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(2-morpholin-4-ylethoxy)indole-3-carboxamide is sourced from PubChem (CID 139391240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).