About (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone
(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 118025094) has the molecular formula C30H26ClFN6O3S
and a molecular weight of 605.10 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone |
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| PubChem CID | 118025094 |
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| Molecular Formula | C30H26ClFN6O3S |
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| Molecular Weight | 605.10 g/mol |
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| Exact Mass | 604.15 |
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| IUPAC Name | (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone |
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| SMILES | Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(F)c1 |
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| InChI | InChI=1S/C30H26ClFN6O3S/c31-25-17-34-30(35-20-12-14-37(15-13-20)29(39)23-11-10-19(33)16-26(23)32)36-28(25)24-18-38(27-9-5-4-8-22(24)27)42(40,41)21-6-2-1-3-7-21/h1-11,16-18,20H,12-15,33H2,(H,34,35,36) |
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| InChIKey | GGOPZPOSZCKBED-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 123.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.10 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 118025094) is (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(F)c1.
What is the InChIKey of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is GGOPZPOSZCKBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O3S/c31-25-17-34-30(35-20-12-14-37(15-13-20)29(39)23-11-10-19(33)16-26(23)32)36-28(25)24-18-38(27-9-5-4-8-22(24)27)42(40,41)21-6-2-1-3-7-21/h1-11,16-18,20H,12-15,33H2,(H,34,35,36).
What are the key properties of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 605.10 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 118025094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).