C136H155Cl3N30O15S4 — CID 159987870
6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]acetamide;4-[3-[2-amino-6-[1-(2-cyclopentylacetyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;ethyl N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate (PubChem CID 159987870) has the molecular formula C136H155Cl3N30O15S4 and a molecular weight of 2684.56 g/mol. Its IUPAC name is 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]acetamide;4-[3-[2-amino-6-[1-(2-cyclopentylacetyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;ethyl N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate.
| Compound Name | 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]acetamide;4-[3-[2-amino-6-[1-(2-cyclopentylacetyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;ethyl N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate |
|---|---|
| PubChem CID | 159987870 |
| Molecular Formula | C136H155Cl3N30O15S4 |
| Molecular Weight | 2684.56 g/mol |
| Exact Mass | 2681.02 |
| IUPAC Name | 6-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]acetamide;4-[3-[2-amino-6-[1-(2-cyclopentylacetyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]propyl]benzenesulfonamide;4-[3-[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]propyl]benzenesulfonamide;ethyl N-[3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate |
| SMILES | CC(=O)Nc1cccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)c1.CCOC(=O)Nc1cccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)c1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc3c(c2)NC(=O)CO3)nc(N)n1.Cc1ccc(C(=O)N2CC=C(c3cc(CCCc4ccc(S(N)(=O)=O)cc4)nc(N)n3)CC2)cc1.Nc1nc(CCCc2ccc(S(N)(=O)=O)cc2)cc(C2=CCN(C(=O)CC3CCCC3)CC2)n1.Nc1nc(CCCc2ccc(S(N)(=O)=O)cc2)cc(C2=CCN(S(=O)(=O)C3CC3)CC2)n1 |
| InChI | InChI=1S/C26H29N5O3S.C25H33N5O3S.C22H24ClN5O2.C21H20ClN5O2.C21H22ClN5O.C21H27N5O4S2/c1-18-5-9-21(10-6-18)25(32)31-15-13-20(14-16-31)24-17-22(29-26(27)30-24)4-2-3-19-7-11-23(12-8-19)35(28,33)34;26-25-28-21(7-3-6-18-8-10-22(11-9-18)34(27,32)33)17-23(29-25)20-12-14-30(15-13-20)24(31)16-19-4-1-2-5-19;1-3-30-22(29)26-16-7-4-6-15(12-16)10-11-25-20-13-19(27-21(24)28-20)17-8-5-9-18(23)14(17)2;1-12-14(3-2-4-15(12)22)16-10-19(27-21(23)26-16)24-8-7-13-5-6-18-17(9-13)25-20(28)11-29-18;1-13-17(7-4-8-18(13)22)19-12-20(27-21(23)26-19)24-10-9-15-5-3-6-16(11-15)25-14(2)28;22-21-24-17(3-1-2-15-4-6-18(7-5-15)31(23,27)28)14-20(25-21)16-10-12-26(13-11-16)32(29,30)19-8-9-19/h5-13,17H,2-4,14-16H2,1H3,(H2,27,29,30)(H2,28,33,34);8-12,17,19H,1-7,13-16H2,(H2,26,28,29)(H2,27,32,33);4-9,12-13H,3,10-11H2,1-2H3,(H,26,29)(H3,24,25,27,28);2-6,9-10H,7-8,11H2,1H3,(H,25,28)(H3,23,24,26,27);3-8,11-12H,9-10H2,1-2H3,(H,25,28)(H3,23,24,26,27);4-7,10,14,19H,1-3,8-9,11-13H2,(H2,22,24,25)(H2,23,27,28) |
| InChIKey | OGOJXDKITAJGHU-UHFFFAOYSA-N |
| XLogP | 20.54 |
| TPSA | 711.13 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 188 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2684.56 |
| LogP ≤ 5 | 20.54 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 36 |