About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide (PubChem CID 162656385) has the molecular formula C29H30N6O2S
and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide |
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| PubChem CID | 162656385 |
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| Molecular Formula | C29H30N6O2S |
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| Molecular Weight | 526.67 g/mol |
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| Exact Mass | 526.22 |
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| IUPAC Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CCSCC1 |
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| InChI | InChI=1S/C29H30N6O2S/c1-3-28(36)31-23-16-24(27(37-2)17-26(23)34-12-14-38-15-13-34)33-29-30-11-10-22(32-29)21-18-35(19-8-9-19)25-7-5-4-6-20(21)25/h3-7,10-11,16-19H,1,8-9,12-15H2,2H3,(H,31,36)(H,30,32,33) |
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| InChIKey | SEUPRPQSYFGJFS-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 84.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.67 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide (CID 162656385) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CCSCC1.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?
The InChIKey is SEUPRPQSYFGJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-3-28(36)31-23-16-24(27(37-2)17-26(23)34-12-14-38-15-13-34)33-29-30-11-10-22(32-29)21-18-35(19-8-9-19)25-7-5-4-6-20(21)25/h3-7,10-11,16-19H,1,8-9,12-15H2,2H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 526.67 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 162656385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).