C106H138Cl3I2N27O14S3 — CID 157456377
2-aminobenzenethiol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[[2-[[2-(2-aminophenyl)sulfanylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-iodophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;(2-iodophenyl)methanamine (PubChem CID 157456377) has the molecular formula C106H138Cl3I2N27O14S3 and a molecular weight of 2470.81 g/mol. Its IUPAC name is 2-aminobenzenethiol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[[2-[[2-(2-aminophenyl)sulfanylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-iodophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;(2-iodophenyl)methanamine.
| Compound Name | 2-aminobenzenethiol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[[2-[[2-(2-aminophenyl)sulfanylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-iodophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;(2-iodophenyl)methanamine |
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| PubChem CID | 157456377 |
| Molecular Formula | C106H138Cl3I2N27O14S3 |
| Molecular Weight | 2470.81 g/mol |
| Exact Mass | 2467.72 |
| IUPAC Name | 2-aminobenzenethiol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[[2-[[2-(2-aminophenyl)sulfanylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-iodophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;(2-iodophenyl)methanamine |
| SMILES | CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3I)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3Sc3ccccc3N)ncc2[N+](=O)[O-])CC1.ClCCl.NCc1ccccc1I.Nc1ccccc1S.Nc1ccccc1Sc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1 |
| InChI | InChI=1S/C29H37N7O4S.C24H29N7O2S.C23H31IN6O4.C16H24ClN5O4.C7H8IN.C6H7NS.CH2Cl2/c1-29(2,3)40-28(37)34-21-14-12-19(13-15-21)16-31-26-23(36(38)39)18-33-27(35-26)32-17-20-8-4-6-10-24(20)41-25-11-7-5-9-22(25)30;25-18-11-9-16(10-12-18)13-27-23-20(31(32)33)15-29-24(30-23)28-14-17-5-1-3-7-21(17)34-22-8-4-2-6-19(22)26;1-23(2,3)34-22(31)28-17-10-8-15(9-11-17)12-25-20-19(30(32)33)14-27-21(29-20)26-13-16-6-4-5-7-18(16)24;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;8-7-4-2-1-3-6(7)5-9;7-5-3-1-2-4-6(5)8;2-1-3/h4-11,18-19,21H,12-17,30H2,1-3H3,(H,34,37)(H2,31,32,33,35);1-8,15-16,18H,9-14,25-26H2,(H2,27,28,29,30);4-7,14-15,17H,8-13H2,1-3H3,(H,28,31)(H2,25,26,27,29);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);1-4H,5,9H2;1-4,8H,7H2;1H2 |
| InChIKey | BTKAMFYKUCXOHX-UHFFFAOYSA-N |
| XLogP | 24.24 |
| TPSA | 604.98 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2470.81 |
| LogP ≤ 5 | 24.24 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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