C145H173ClFN33O16S3 — CID 160742405
N-tert-butyl-3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 160742405) has the molecular formula C145H173ClFN33O16S3 and a molecular weight of 2784.85 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol.
| Compound Name | N-tert-butyl-3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol |
|---|---|
| PubChem CID | 160742405 |
| Molecular Formula | C145H173ClFN33O16S3 |
| Molecular Weight | 2784.85 g/mol |
| Exact Mass | 2782.26 |
| IUPAC Name | N-tert-butyl-3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol |
| SMILES | COc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1F.COc1cc(Nc2nc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)c1C.Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(O)c1 |
| InChI | InChI=1S/C26H33N7O3S.C26H32N6O4S.C24H28FN5O2.C24H29N5O2.C23H26ClN5O3S.C22H25N5O2/c1-18-17-28-25(30-20-10-8-19(9-11-20)24(34)33-14-12-27-13-15-33)31-23(18)29-21-6-5-7-22(16-21)37(35,36)32-26(2,3)4;1-18-17-27-25(29-20-10-8-19(9-11-20)24(33)32-12-14-36-15-13-32)30-23(18)28-21-6-5-7-22(16-21)37(34,35)31-26(2,3)4;1-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)31-2)28-18-5-8-20(9-6-18)32-14-13-30-11-3-4-12-30;1-18-21(6-5-7-22(18)30-2)27-23-12-13-25-24(28-23)26-19-8-10-20(11-9-19)31-17-16-29-14-3-4-15-29;1-15-14-26-23(29-22(15)27-17-5-8-20(24)21(13-17)32-2)28-16-3-6-18(7-4-16)33(30,31)19-9-11-25-12-10-19;1-15-14-24-22(27-21(15)25-17-3-2-4-18(28)13-17)26-16-5-7-19(8-6-16)29-20-9-11-23-12-10-20/h5-11,16-17,27,32H,12-15H2,1-4H3,(H2,28,29,30,31);5-11,16-17,31H,12-15H2,1-4H3,(H2,27,28,29,30);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);5-13H,3-4,14-17H2,1-2H3,(H2,25,26,27,28);3-8,13-14,19,25H,9-12H2,1-2H3,(H2,26,27,28,29);2-8,13-14,20,23,28H,9-12H2,1H3,(H2,24,25,26,27) |
| InChIKey | RVTISWRIBFTDOS-UHFFFAOYSA-N |
| XLogP | 25.43 |
| TPSA | 593.55 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 199 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2784.85 |
| LogP ≤ 5 | 25.43 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 45 |