About N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 88966425) has the molecular formula C28H30IN7O3
and a molecular weight of 639.50 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide |
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| PubChem CID | 88966425 |
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| Molecular Formula | C28H30IN7O3 |
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| Molecular Weight | 639.50 g/mol |
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| Exact Mass | 639.15 |
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| IUPAC Name | N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(I)nc4)nc(N4CCOCC4)c3)CC2)cc1 |
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| InChI | InChI=1S/C28H30IN7O3/c1-2-26(37)32-22-5-3-20(4-6-22)15-27(38)36-9-7-34(8-10-36)23-16-24(21-18-30-28(29)31-19-21)33-25(17-23)35-11-13-39-14-12-35/h2-6,16-19H,1,7-15H2,(H,32,37) |
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| InChIKey | ATWPHAHMBGJDOT-UHFFFAOYSA-N |
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| XLogP | 3.00 |
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| TPSA | 103.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 639.50 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (CID 88966425) is N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(I)nc4)nc(N4CCOCC4)c3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is ATWPHAHMBGJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30IN7O3/c1-2-26(37)32-22-5-3-20(4-6-22)15-27(38)36-9-7-34(8-10-36)23-16-24(21-18-30-28(29)31-19-21)33-25(17-23)35-11-13-39-14-12-35/h2-6,16-19H,1,7-15H2,(H,32,37).
What are the key properties of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 639.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 88966425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).