C90H61Cl6IN20O10 — CID 158020607
N-(5-acetyl-7-benzoyl-4-chloropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;N-[7-benzoyl-4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-[7-benzoyl-4-chloro-5-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-(7-benzoyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-2-yl)benzamide;4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 158020607) has the molecular formula C90H61Cl6IN20O10 and a molecular weight of 1922.23 g/mol. Its IUPAC name is N-(5-acetyl-7-benzoyl-4-chloropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;N-[7-benzoyl-4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-[7-benzoyl-4-chloro-5-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-(7-benzoyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-2-yl)benzamide;4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
| Compound Name | N-(5-acetyl-7-benzoyl-4-chloropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;N-[7-benzoyl-4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-[7-benzoyl-4-chloro-5-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-(7-benzoyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-2-yl)benzamide;4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
|---|---|
| PubChem CID | 158020607 |
| Molecular Formula | C90H61Cl6IN20O10 |
| Molecular Weight | 1922.23 g/mol |
| Exact Mass | 1918.21 |
| IUPAC Name | N-(5-acetyl-7-benzoyl-4-chloropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;N-[7-benzoyl-4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-[7-benzoyl-4-chloro-5-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]benzamide;N-(7-benzoyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-2-yl)benzamide;4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| SMILES | CC(=O)c1cn(C(=O)c2ccccc2)c2nc(NC(=O)c3ccccc3)nc(Cl)c12.Nc1nc(Cl)c2cc[nH]c2n1.O=C(Nc1nc(Cl)c2c(CCl)cn(C(=O)c3ccccc3)c2n1)c1ccccc1.O=C(Nc1nc(Cl)c2c(CO)cn(C(=O)c3ccccc3)c2n1)c1ccccc1.O=C(Nc1nc(Cl)c2c(I)cn(C(=O)c3ccccc3)c2n1)c1ccccc1 |
| InChI | InChI=1S/C22H15ClN4O3.C21H14Cl2N4O2.C21H15ClN4O3.C20H12ClIN4O2.C6H5ClN4/c1-13(28)16-12-27(21(30)15-10-6-3-7-11-15)19-17(16)18(23)24-22(25-19)26-20(29)14-8-4-2-5-9-14;22-11-15-12-27(20(29)14-9-5-2-6-10-14)18-16(15)17(23)24-21(25-18)26-19(28)13-7-3-1-4-8-13;22-17-16-15(12-27)11-26(20(29)14-9-5-2-6-10-14)18(16)24-21(23-17)25-19(28)13-7-3-1-4-8-13;21-16-15-14(22)11-26(19(28)13-9-5-2-6-10-13)17(15)24-20(23-16)25-18(27)12-7-3-1-4-8-12;7-4-3-1-2-9-5(3)11-6(8)10-4/h2-12H,1H3,(H,24,25,26,29);1-10,12H,11H2,(H,24,25,26,28);1-11,27H,12H2,(H,23,24,25,28);1-11H,(H,23,24,25,27);1-2H,(H3,8,9,10,11) |
| InChIKey | FGAAQGADINSCKW-UHFFFAOYSA-N |
| XLogP | 18.33 |
| TPSA | 412.41 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1922.23 |
| LogP ≤ 5 | 18.33 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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