About 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (PubChem CID 59737745) has the molecular formula C27H32ClN7O4S
and a molecular weight of 586.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide |
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| PubChem CID | 59737745 |
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| Molecular Formula | C27H32ClN7O4S |
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| Molecular Weight | 586.12 g/mol |
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| Exact Mass | 585.19 |
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| IUPAC Name | 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide |
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| SMILES | COc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1 |
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| InChI | InChI=1S/C27H32ClN7O4S/c1-34-11-13-35(14-12-34)26(36)19-9-10-23(39-2)22(15-19)32-27-29-17-20(28)25(33-27)31-21-5-3-4-6-24(21)40(37,38)30-16-18-7-8-18/h3-6,9-10,15,17-18,30H,7-8,11-14,16H2,1-2H3,(H2,29,31,32,33) |
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| InChIKey | NJUARFOIHXPNEF-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 128.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.12 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (CID 59737745) is 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is COc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The InChIKey is NJUARFOIHXPNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4S/c1-34-11-13-35(14-12-34)26(36)19-9-10-23(39-2)22(15-19)32-27-29-17-20(28)25(33-27)31-21-5-3-4-6-24(21)40(37,38)30-16-18-7-8-18/h3-6,9-10,15,17-18,30H,7-8,11-14,16H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide has a molecular weight of 586.12 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is sourced from PubChem (CID 59737745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).