C152H157F4N25O15S2 — CID 158929562
1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (PubChem CID 158929562) has the molecular formula C152H157F4N25O15S2 and a molecular weight of 2714.21 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.
| Compound Name | 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol |
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| PubChem CID | 158929562 |
| Molecular Formula | C152H157F4N25O15S2 |
| Molecular Weight | 2714.21 g/mol |
| Exact Mass | 2712.17 |
| IUPAC Name | 1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol |
| SMILES | CN1CCC(n2cc(-c3cnc(N)c(OCc4cc(C#CC5(O)CC5)ccc4F)c3)cn2)CC1.CN1CCC(n2cc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CC5)c4)c3)cn2)CC1.Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F.Nc1ncc(-c2cnc(C3CCOCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F.Nc1ncc(-c2cnn(C3CCOCC3)c2)cc1OCc1cc(C#CC2(O)CC2)ccc1F.Nc1ncc(-c2cnn(C3CCOCC3)c2)cc1OCc1cccc(C#CC2(O)CC2)c1 |
| InChI | InChI=1S/C26H28FN5O2.C26H29N5O2.C25H25FN4O3.C25H25FN4O2S.C25H24FN3O3S.C25H26N4O3/c1-31-10-5-22(6-11-31)32-16-21(15-30-32)19-13-24(25(28)29-14-19)34-17-20-12-18(2-3-23(20)27)4-7-26(33)8-9-26;1-30-11-6-23(7-12-30)31-17-22(16-29-31)21-14-24(25(27)28-15-21)33-18-20-4-2-3-19(13-20)5-8-26(32)9-10-26;26-22-2-1-17(3-6-25(31)7-8-25)11-19(22)16-33-23-12-18(13-28-24(23)27)20-14-29-30(15-20)21-4-9-32-10-5-21;26-20-2-1-16(3-6-25(31)7-8-25)11-19(20)15-32-21-12-18(13-29-23(21)27)22-14-30-24(33-22)17-4-9-28-10-5-17;26-20-2-1-16(3-6-25(30)7-8-25)11-19(20)15-32-21-12-18(13-28-23(21)27)22-14-29-24(33-22)17-4-9-31-10-5-17;26-24-23(32-17-19-3-1-2-18(12-19)4-7-25(30)8-9-25)13-20(14-27-24)21-15-28-29(16-21)22-5-10-31-11-6-22/h2-3,12-16,22,33H,5-6,8-11,17H2,1H3,(H2,28,29);2-4,13-17,23,32H,6-7,9-12,18H2,1H3,(H2,27,28);1-2,11-15,21,31H,4-5,7-10,16H2,(H2,27,28);1-2,11-14,17,28,31H,4-5,7-10,15H2,(H2,27,29);1-2,11-14,17,30H,4-5,7-10,15H2,(H2,27,28);1-3,12-16,22,30H,5-6,8-11,17H2,(H2,26,27) |
| InChIKey | JIWLQNMYSYJEPJ-UHFFFAOYSA-N |
| XLogP | 21.57 |
| TPSA | 553.48 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2714.21 |
| LogP ≤ 5 | 21.57 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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