About 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide
4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide (PubChem CID 89349454) has the molecular formula C29H32IN7O3S
and a molecular weight of 685.59 g/mol. Its IUPAC name is 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide.
Molecular Properties
| Compound Name | 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide |
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| PubChem CID | 89349454 |
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| Molecular Formula | C29H32IN7O3S |
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| Molecular Weight | 685.59 g/mol |
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| Exact Mass | 685.13 |
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| IUPAC Name | 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide |
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| SMILES | CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC3CCNCC3)nc3ccccc23)ncc1CI |
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| InChI | InChI=1S/C29H32IN7O3S/c1-18(2)41(39,40)26-10-6-5-9-23(26)35-27-19(16-30)17-32-29(37-27)36-24-15-25(34-22-8-4-3-7-21(22)24)28(38)33-20-11-13-31-14-12-20/h3-10,15,17-18,20,31H,11-14,16H2,1-2H3,(H,33,38)(H2,32,34,35,36,37) |
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| InChIKey | OCVNOAGRTWCCET-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 138.00 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 685.59 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide?
The IUPAC name of 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide (CID 89349454) is 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide?
The canonical SMILES for 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC3CCNCC3)nc3ccccc23)ncc1CI.
What is the InChIKey of 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide?
The InChIKey is OCVNOAGRTWCCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32IN7O3S/c1-18(2)41(39,40)26-10-6-5-9-23(26)35-27-19(16-30)17-32-29(37-27)36-24-15-25(34-22-8-4-3-7-21(22)24)28(38)33-20-11-13-31-14-12-20/h3-10,15,17-18,20,31H,11-14,16H2,1-2H3,(H,33,38)(H2,32,34,35,36,37).
What are the key properties of 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide?
4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide has a molecular weight of 685.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide is sourced from PubChem (CID 89349454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).