About N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride (PubChem CID 69229290) has the molecular formula C24H31ClFN7O2S
and a molecular weight of 536.08 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride |
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| PubChem CID | 69229290 |
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| Molecular Formula | C24H31ClFN7O2S |
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| Molecular Weight | 536.08 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride |
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| SMILES | CN1CCC(N(CCN)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.Cl |
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| InChI | InChI=1S/C24H30FN7O2S.ClH/c1-31-15-11-21(12-16-31)32(17-13-26)35(33,34)22-8-6-20(7-9-22)29-24-27-14-10-23(30-24)28-19-4-2-18(25)3-5-19;/h2-10,14,21H,11-13,15-17,26H2,1H3,(H2,27,28,29,30);1H |
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| InChIKey | RXPIJUDVFCZMIT-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.08 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride (CID 69229290) is N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride is CN1CCC(N(CCN)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.Cl.
What is the InChIKey of N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
The InChIKey is RXPIJUDVFCZMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O2S.ClH/c1-31-15-11-21(12-16-31)32(17-13-26)35(33,34)22-8-6-20(7-9-22)29-24-27-14-10-23(30-24)28-19-4-2-18(25)3-5-19;/h2-10,14,21H,11-13,15-17,26H2,1H3,(H2,27,28,29,30);1H.
What are the key properties of N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride has a molecular weight of 536.08 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 69229290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).