C117H149N31O12 — CID 158827015
1-amino-3-[3-[4-[methyl(oxan-4-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-4-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[1-propan-2-yl-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol (PubChem CID 158827015) has the molecular formula C117H149N31O12 and a molecular weight of 2181.68 g/mol. Its IUPAC name is 1-amino-3-[3-[4-[methyl(oxan-4-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-4-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[1-propan-2-yl-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol.
| Compound Name | 1-amino-3-[3-[4-[methyl(oxan-4-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-4-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[1-propan-2-yl-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol |
|---|---|
| PubChem CID | 158827015 |
| Molecular Formula | C117H149N31O12 |
| Molecular Weight | 2181.68 g/mol |
| Exact Mass | 2180.20 |
| IUPAC Name | 1-amino-3-[3-[4-[methyl(oxan-4-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-3-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-amino-3-[3-[1-propan-2-yl-4-(pyridin-4-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[1-propan-2-yl-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol |
| SMILES | CC(C)n1ncc2c(N(C)C3CCOCC3)cc(-c3cccc(OCC(O)CN)c3)nc21.CC(C)n1ncc2c(NCc3cccnc3)cc(-c3cccc(OCC(O)CN)c3)nc21.CC(C)n1ncc2c(NCc3ccncc3)cc(-c3cccc(OCC(O)CN)c3)nc21.CNCC(O)COc1cccc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1.CNCC(O)COc1cccc(-c2cc(NCc3nn[nH]n3)c3cnn(C(C)C)c3n2)c1 |
| InChI | InChI=1S/2C24H28N6O2.2C24H33N5O3.C21H27N9O2/c1-16(2)30-24-21(14-28-30)23(27-13-17-5-4-8-26-12-17)10-22(29-24)18-6-3-7-20(9-18)32-15-19(31)11-25;1-16(2)30-24-21(14-28-30)23(27-13-17-6-8-26-9-7-17)11-22(29-24)18-4-3-5-20(10-18)32-15-19(31)12-25;1-16(2)29-24-21(14-26-29)23(28(3)18-7-9-31-10-8-18)12-22(27-24)17-5-4-6-20(11-17)32-15-19(30)13-25;1-16(2)29-24-21(14-26-29)23(27-18-7-9-31-10-8-18)12-22(28-24)17-5-4-6-20(11-17)32-15-19(30)13-25-3;1-13(2)30-21-17(10-24-30)19(23-11-20-26-28-29-27-20)8-18(25-21)14-5-4-6-16(7-14)32-12-15(31)9-22-3/h3-10,12,14,16,19,31H,11,13,15,25H2,1-2H3,(H,27,29);3-11,14,16,19,31H,12-13,15,25H2,1-2H3,(H,27,29);4-6,11-12,14,16,18-19,30H,7-10,13,15,25H2,1-3H3;4-6,11-12,14,16,18-19,25,30H,7-10,13,15H2,1-3H3,(H,27,28);4-8,10,13,15,22,31H,9,11-12H2,1-3H3,(H,23,25)(H,26,27,28,29) |
| InChIKey | IWOSRPWBHYQAKD-UHFFFAOYSA-N |
| XLogP | 14.75 |
| TPSA | 553.03 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2181.68 |
| LogP ≤ 5 | 14.75 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 42 |