About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide (PubChem CID 162652360) has the molecular formula C29H31N5O4S
and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide |
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| PubChem CID | 162652360 |
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| Molecular Formula | C29H31N5O4S |
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| Molecular Weight | 545.67 g/mol |
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| Exact Mass | 545.21 |
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| IUPAC Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCCS(C)=O |
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| InChI | InChI=1S/C29H31N5O4S/c1-4-28(35)31-24-16-23(26(37-2)17-27(24)38-14-7-15-39(3)36)33-29-30-13-12-22(32-29)21-18-34(19-10-11-19)25-9-6-5-8-20(21)25/h4-6,8-9,12-13,16-19H,1,7,10-11,14-15H2,2-3H3,(H,31,35)(H,30,32,33) |
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| InChIKey | LYGRWOBRWSBMPL-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 107.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.67 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide (CID 162652360) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCCS(C)=O.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
The InChIKey is LYGRWOBRWSBMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-4-28(35)31-24-16-23(26(37-2)17-27(24)38-14-7-15-39(3)36)33-29-30-13-12-22(32-29)21-18-34(19-10-11-19)25-9-6-5-8-20(21)25/h4-6,8-9,12-13,16-19H,1,7,10-11,14-15H2,2-3H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide has a molecular weight of 545.67 g/mol, XLogP of 5.46, 12 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-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 162652360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).