About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide (PubChem CID 162653397) has the molecular formula C28H29N5O4S
and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide |
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| PubChem CID | 162653397 |
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| Molecular Formula | C28H29N5O4S |
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| Molecular Weight | 531.64 g/mol |
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| Exact Mass | 531.19 |
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| IUPAC Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCS(C)=O |
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| InChI | InChI=1S/C28H29N5O4S/c1-4-27(34)30-23-15-22(25(36-2)16-26(23)37-13-14-38(3)35)32-28-29-12-11-21(31-28)20-17-33(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18H,1,9-10,13-14H2,2-3H3,(H,30,34)(H,29,31,32) |
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| InChIKey | QABLHOIDLNNPTB-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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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 | 11 |
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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 | 531.64 |
| LogP ≤ 5 | 5.07 |
| 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-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide (CID 162653397) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCS(C)=O.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
The InChIKey is QABLHOIDLNNPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-4-27(34)30-23-15-22(25(36-2)16-26(23)37-13-14-38(3)35)32-28-29-12-11-21(31-28)20-17-33(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18H,1,9-10,13-14H2,2-3H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide has a molecular weight of 531.64 g/mol, XLogP of 5.07, 11 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-(2-methylsulfinylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 162653397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).