C124H126N24O9 — CID 157329146
methyl (2R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-phenyl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 157329146) has the molecular formula C124H126N24O9 and a molecular weight of 2096.53 g/mol. Its IUPAC name is methyl (2R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-phenyl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
| Compound Name | methyl (2R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-phenyl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol |
|---|---|
| PubChem CID | 157329146 |
| Molecular Formula | C124H126N24O9 |
| Molecular Weight | 2096.53 g/mol |
| Exact Mass | 2095.01 |
| IUPAC Name | methyl (2R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-phenyl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol |
| SMILES | COC(=O)[C@H]1C[C@H](Nc2nc(-c3cc(C)ccc3O)nc3ccccc23)CN1.Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2cc(-c3ccc(CN4CCOCC4)cc3)ccc2n1.Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2cc(-c3ccccc3)ccc2n1.Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2cc(-c3cn[nH]c3)ccc2n1.Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2n1 |
| InChI | InChI=1S/2C29H31N5O2.C24H22N4O.C21H20N6O.C21H22N4O3/c35-27-4-2-1-3-25(27)29-32-26-17-22(9-10-24(26)28(33-29)31-23-11-12-30-18-23)21-7-5-20(6-8-21)19-34-13-15-36-16-14-34;35-27-4-2-1-3-24(27)28-32-26-10-9-22(17-25(26)29(33-28)31-23-11-12-30-18-23)21-7-5-20(6-8-21)19-34-13-15-36-16-14-34;29-22-9-5-4-8-19(22)23-27-21-11-10-17(16-6-2-1-3-7-16)14-20(21)24(28-23)26-18-12-13-25-15-18;28-19-4-2-1-3-16(19)20-26-18-6-5-13(14-10-23-24-11-14)9-17(18)21(27-20)25-15-7-8-22-12-15;1-12-7-8-18(26)15(9-12)20-24-16-6-4-3-5-14(16)19(25-20)23-13-10-17(22-11-13)21(27)28-2/h2*1-10,17,23,30,35H,11-16,18-19H2,(H,31,32,33);1-11,14,18,25,29H,12-13,15H2,(H,26,27,28);1-6,9-11,15,22,28H,7-8,12H2,(H,23,24)(H,25,26,27);3-9,13,17,22,26H,10-11H2,1-2H3,(H,23,24,25)/t2*23-;18-;15-;13-,17+/m00000/s1 |
| InChIKey | BFBUMCNZDHPQOB-HNOYOCCJSA-N |
| XLogP | 18.79 |
| TPSA | 430.27 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2096.53 |
| LogP ≤ 5 | 18.79 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 32 |