About (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide (PubChem CID 164621718) has the molecular formula C27H27ClN6O
and a molecular weight of 487.01 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide |
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| PubChem CID | 164621718 |
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| Molecular Formula | C27H27ClN6O |
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| Molecular Weight | 487.01 g/mol |
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| Exact Mass | 486.19 |
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| IUPAC Name | (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide |
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| SMILES | C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 |
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| InChI | InChI=1S/C27H27ClN6O/c1-2-6-25(35)31-18-10-12-20(13-11-18)34-14-5-7-19(17-34)32-27-30-16-23(28)26(33-27)22-15-29-24-9-4-3-8-21(22)24/h2-4,6,8-13,15-16,19,29H,5,7,14,17H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t19-/m1/s1 |
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| InChIKey | KDWBGQNKDSYKCT-NPZFNFPTSA-N |
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| XLogP | 5.87 |
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| TPSA | 85.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.01 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide (CID 164621718) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide?
The InChIKey is KDWBGQNKDSYKCT-NPZFNFPTSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-2-6-25(35)31-18-10-12-20(13-11-18)34-14-5-7-19(17-34)32-27-30-16-23(28)26(33-27)22-15-29-24-9-4-3-8-21(22)24/h2-4,6,8-13,15-16,19,29H,5,7,14,17H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t19-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide has a molecular weight of 487.01 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]but-2-enamide is sourced from PubChem (CID 164621718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).