About (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
(2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide (PubChem CID 46208029) has the molecular formula C32H32ClN5O3
and a molecular weight of 570.09 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide |
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| PubChem CID | 46208029 |
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| Molecular Formula | C32H32ClN5O3 |
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| Molecular Weight | 570.09 g/mol |
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| Exact Mass | 569.22 |
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| IUPAC Name | (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide |
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| SMILES | COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)/C=C/c1ccc(Cl)cn1 |
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| InChI | InChI=1S/C32H32ClN5O3/c1-37(16-17-41-2)32(40)30(18-24-6-4-3-5-7-24)38(31(39)15-14-29-13-12-28(33)21-36-29)22-25-8-10-26(11-9-25)27-19-34-23-35-20-27/h3-15,19-21,23,30H,16-18,22H2,1-2H3/b15-14+/t30-/m0/s1 |
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| InChIKey | PRVDPXILSJLIHA-GLKAZLEZSA-N |
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| XLogP | 4.95 |
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| TPSA | 88.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.09 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide (CID 46208029) is (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)/C=C/c1ccc(Cl)cn1.
What is the InChIKey of (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
The InChIKey is PRVDPXILSJLIHA-GLKAZLEZSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-37(16-17-41-2)32(40)30(18-24-6-4-3-5-7-24)38(31(39)15-14-29-13-12-28(33)21-36-29)22-25-8-10-26(11-9-25)27-19-34-23-35-20-27/h3-15,19-21,23,30H,16-18,22H2,1-2H3/b15-14+/t30-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide has a molecular weight of 570.09 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(5-chloro-2-pyridinyl)prop-2-enoyl]-[(4-pyrimidin-5-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 46208029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).