About (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide
(E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 155175686) has the molecular formula C28H32N6O3
and a molecular weight of 500.60 g/mol. Its IUPAC name is (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide |
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| PubChem CID | 155175686 |
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| Molecular Formula | C28H32N6O3 |
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| Molecular Weight | 500.60 g/mol |
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| Exact Mass | 500.25 |
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| IUPAC Name | (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide |
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| SMILES | CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)cc1 |
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| InChI | InChI=1S/C28H32N6O3/c1-19(28(36)31-26-17-24(32-33-26)22-8-9-22)20-4-6-21(7-5-20)23-10-11-25(29-18-23)30-27(35)3-2-12-34-13-15-37-16-14-34/h2-7,10-11,17-19,22H,8-9,12-16H2,1H3,(H,29,30,35)(H2,31,32,33,36)/b3-2+ |
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| InChIKey | JDHQEFMWJITKOK-NSCUHMNNSA-N |
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| XLogP | 3.92 |
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| TPSA | 112.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.60 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide (CID 155175686) is (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide is CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is JDHQEFMWJITKOK-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19(28(36)31-26-17-24(32-33-26)22-8-9-22)20-4-6-21(7-5-20)23-10-11-25(29-18-23)30-27(35)3-2-12-34-13-15-37-16-14-34/h2-7,10-11,17-19,22H,8-9,12-16H2,1H3,(H,29,30,35)(H2,31,32,33,36)/b3-2+.
What are the key properties of (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 500.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 155175686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).