About 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide
4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide (PubChem CID 90102158) has the molecular formula C33H25N7O3S
and a molecular weight of 599.68 g/mol. Its IUPAC name is 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide.
Molecular Properties
| Compound Name | 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide |
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| PubChem CID | 90102158 |
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| Molecular Formula | C33H25N7O3S |
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| Molecular Weight | 599.68 g/mol |
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| Exact Mass | 599.17 |
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| IUPAC Name | 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide |
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| SMILES | Cc1ccc(Nc2ncc(C#N)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)cc1NC(=O)c1ccc(N)cc1 |
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| InChI | InChI=1S/C33H25N7O3S/c1-21-11-16-25(17-29(21)38-32(41)22-12-14-24(35)15-13-22)37-33-36-19-23(18-34)31(39-33)28-20-40(30-10-6-5-9-27(28)30)44(42,43)26-7-3-2-4-8-26/h2-17,19-20H,35H2,1H3,(H,38,41)(H,36,37,39) |
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| InChIKey | VYIHLNURHOHABO-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 155.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.68 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
The IUPAC name of 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide (CID 90102158) is 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
The canonical SMILES for 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide is Cc1ccc(Nc2ncc(C#N)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)cc1NC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
The InChIKey is VYIHLNURHOHABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N7O3S/c1-21-11-16-25(17-29(21)38-32(41)22-12-14-24(35)15-13-22)37-33-36-19-23(18-34)31(39-33)28-20-40(30-10-6-5-9-27(28)30)44(42,43)26-7-3-2-4-8-26/h2-17,19-20H,35H2,1H3,(H,38,41)(H,36,37,39).
What are the key properties of 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide has a molecular weight of 599.68 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]-2-methylphenyl]benzamide is sourced from PubChem (CID 90102158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).