About 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203317) has the molecular formula C24H25ClN6O2S
and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 130203317 |
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| Molecular Formula | C24H25ClN6O2S |
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| Molecular Weight | 497.02 g/mol |
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| Exact Mass | 496.14 |
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| IUPAC Name | 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | [H]/N=C(\c1ccc(OCc2cccs2)c(Cl)c1)c1c(N)ncnc1NC1CCCN(C(=O)C=C)C1 |
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| InChI | InChI=1S/C24H25ClN6O2S/c1-2-20(32)31-9-3-5-16(12-31)30-24-21(23(27)28-14-29-24)22(26)15-7-8-19(18(25)11-15)33-13-17-6-4-10-34-17/h2,4,6-8,10-11,14,16,26H,1,3,5,9,12-13H2,(H3,27,28,29,30)/b26-22+ |
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| InChIKey | HOXDMUVOBTVZLG-XTCLZLMSSA-N |
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| XLogP | 4.36 |
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| TPSA | 117.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.02 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 130203317) is 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(OCc2cccs2)c(Cl)c1)c1c(N)ncnc1NC1CCCN(C(=O)C=C)C1.
What is the InChIKey of 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HOXDMUVOBTVZLG-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-2-20(32)31-9-3-5-16(12-31)30-24-21(23(27)28-14-29-24)22(26)15-7-8-19(18(25)11-15)33-13-17-6-4-10-34-17/h2,4,6-8,10-11,14,16,26H,1,3,5,9,12-13H2,(H3,27,28,29,30)/b26-22+.
What are the key properties of 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 497.02 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).