About N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146240983) has the molecular formula C30H37ClFN7O3
and a molecular weight of 598.12 g/mol. Its IUPAC name is N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide |
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| PubChem CID | 146240983 |
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| Molecular Formula | C30H37ClFN7O3 |
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| Molecular Weight | 598.12 g/mol |
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| Exact Mass | 597.26 |
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| IUPAC Name | N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide |
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| SMILES | CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCO)CC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1 |
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| InChI | InChI=1S/C30H37ClFN7O3/c1-21(41)33-17-22-2-4-38(5-3-22)20-23-12-28(24-14-25(31)16-26(32)15-24)36-29(13-23)42-27-18-34-30(35-19-27)39-8-6-37(7-9-39)10-11-40/h12-16,18-19,22,40H,2-11,17,20H2,1H3,(H,33,41) |
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| InChIKey | JTFXBYVWXVLFRO-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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| TPSA | 106.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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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 | 598.12 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146240983) is N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCO)CC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1.
What is the InChIKey of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is JTFXBYVWXVLFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O3/c1-21(41)33-17-22-2-4-38(5-3-22)20-23-12-28(24-14-25(31)16-26(32)15-24)36-29(13-23)42-27-18-34-30(35-19-27)39-8-6-37(7-9-39)10-11-40/h12-16,18-19,22,40H,2-11,17,20H2,1H3,(H,33,41).
What are the key properties of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 598.12 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146240983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).