About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide (PubChem CID 155921948) has the molecular formula C30H28ClN7O2S
and a molecular weight of 586.12 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide.
Molecular Properties
| Compound Name | N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide |
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| PubChem CID | 155921948 |
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| Molecular Formula | C30H28ClN7O2S |
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| Molecular Weight | 586.12 g/mol |
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| Exact Mass | 585.17 |
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| IUPAC Name | N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide |
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| SMILES | CCSNC(=O)CCNc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1 |
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| InChI | InChI=1S/C30H28ClN7O2S/c1-2-41-38-27(39)14-15-32-20-12-10-19(11-13-20)29(40)35-21-6-5-7-22(16-21)36-30-34-18-25(31)28(37-30)24-17-33-26-9-4-3-8-23(24)26/h3-13,16-18,32-33H,2,14-15H2,1H3,(H,35,40)(H,38,39)(H,34,36,37) |
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| InChIKey | YDAALMVESRFPLH-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 123.83 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.12 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide (CID 155921948) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide is CCSNC(=O)CCNc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?
The InChIKey is YDAALMVESRFPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2S/c1-2-41-38-27(39)14-15-32-20-12-10-19(11-13-20)29(40)35-21-6-5-7-22(16-21)36-30-34-18-25(31)28(37-30)24-17-33-26-9-4-3-8-23(24)26/h3-13,16-18,32-33H,2,14-15H2,1H3,(H,35,40)(H,38,39)(H,34,36,37).
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide has a molecular weight of 586.12 g/mol, XLogP of 6.86, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide is sourced from PubChem (CID 155921948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).