C98H114FN37O12S2 — CID 159681813
6-(6-amino-3-pyridinyl)-N-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine;6-(2-aminopyrimidin-5-yl)-N-(4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;[4-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone;5-[6-(3-methylsulfonylphenyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine;5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 159681813) has the molecular formula C98H114FN37O12S2 and a molecular weight of 2085.37 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-N-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine;6-(2-aminopyrimidin-5-yl)-N-(4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;[4-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone;5-[6-(3-methylsulfonylphenyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine;5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine.
| Compound Name | 6-(6-amino-3-pyridinyl)-N-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine;6-(2-aminopyrimidin-5-yl)-N-(4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;[4-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone;5-[6-(3-methylsulfonylphenyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine;5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine |
|---|---|
| PubChem CID | 159681813 |
| Molecular Formula | C98H114FN37O12S2 |
| Molecular Weight | 2085.37 g/mol |
| Exact Mass | 2083.89 |
| IUPAC Name | 6-(6-amino-3-pyridinyl)-N-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine;6-(2-aminopyrimidin-5-yl)-N-(4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;[4-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone;5-[6-(3-methylsulfonylphenyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine;5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine |
| SMILES | CS(=O)(=O)N1CCC[C@@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1.CS(=O)(=O)c1cccc(-c2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)c1.Cc1cc(Nc2cc(-c3ccc(N)nc3)nc(N3CCOCC3)n2)ccn1.Nc1ncc(-c2cc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cn1.Nc1ncc(-c2cc(OC3CCN(C(=O)c4ccccc4)CC3)nc(N3CCOCC3)n2)c(N)n1 |
| InChI | InChI=1S/C24H28N8O3.C19H21N7O3S.C19H21N7O.C18H18FN7O.C18H26N8O4S/c25-21-18(15-27-23(26)30-21)19-14-20(29-24(28-19)32-10-12-34-13-11-32)35-17-6-8-31(9-7-17)22(33)16-4-2-1-3-5-16;1-30(27,28)13-4-2-3-12(9-13)15-10-16(14-11-22-18(21)25-17(14)20)24-19(23-15)26-5-7-29-8-6-26;1-13-10-15(4-5-21-13)23-18-11-16(14-2-3-17(20)22-12-14)24-19(25-18)26-6-8-27-9-7-26;19-13-1-3-14(4-2-13)23-16-9-15(12-10-21-17(20)22-11-12)24-18(25-16)26-5-7-27-8-6-26;1-31(27,28)26-4-2-3-12(11-26)30-15-9-14(13-10-21-17(20)24-16(13)19)22-18(23-15)25-5-7-29-8-6-25/h1-5,14-15,17H,6-13H2,(H4,25,26,27,30);2-4,9-11H,5-8H2,1H3,(H4,20,21,22,25);2-5,10-12H,6-9H2,1H3,(H2,20,22)(H,21,23,24,25);1-4,9-11H,5-8H2,(H2,20,21,22)(H,23,24,25);9-10,12H,2-8,11H2,1H3,(H4,19,20,21,24)/t;;;;12-/m....1/s1 |
| InChIKey | MVHKZVGCMMCMRP-GDCHUWMGSA-N |
| XLogP | 7.00 |
| TPSA | 662.66 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2085.37 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 47 |