C115H159F8N57O3 — CID 160509756
2-[4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazol-1-yl]ethanol;4-(1-cyclobutylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-isocyanoethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-methoxyethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 160509756) has the molecular formula C115H159F8N57O3 and a molecular weight of 2539.92 g/mol. Its IUPAC name is 2-[4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazol-1-yl]ethanol;4-(1-cyclobutylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-isocyanoethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-methoxyethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine.
| Compound Name | 2-[4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazol-1-yl]ethanol;4-(1-cyclobutylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-isocyanoethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-methoxyethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine |
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| PubChem CID | 160509756 |
| Molecular Formula | C115H159F8N57O3 |
| Molecular Weight | 2539.92 g/mol |
| Exact Mass | 2538.39 |
| IUPAC Name | 2-[4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazol-1-yl]ethanol;4-(1-cyclobutylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-isocyanoethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[1-(2-methoxyethyl)pyrazol-4-yl]-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine |
| SMILES | CN[C@@H]1CCN(c2cc(-c3cnn(C(F)(F)F)c3)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cnn(C(F)F)c3)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cnn(C4CCC4)c3)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cnn(C4COC4)c3)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cnn(CC(F)(F)F)c3)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cnn(CCO)c3)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cnn(CCOC)c3)nc(N)n2)C1.[C-]#[N+]CCn1cc(-c2cc(N3CC[C@@H](NC)C3)nc(N)n2)cn1 |
| InChI | InChI=1S/C16H23N7.C15H20N8.C15H21N7O.C15H23N7O.C14H18F3N7.C14H21N7O.C13H16F3N7.C13H17F2N7/c1-18-12-5-6-22(10-12)15-7-14(20-16(17)21-15)11-8-19-23(9-11)13-3-2-4-13;1-17-4-6-23-9-11(8-19-23)13-7-14(21-15(16)20-13)22-5-3-12(10-22)18-2;1-17-11-2-3-21(7-11)14-4-13(19-15(16)20-14)10-5-18-22(6-10)12-8-23-9-12;1-17-12-3-4-21(10-12)14-7-13(19-15(16)20-14)11-8-18-22(9-11)5-6-23-2;1-19-10-2-3-23(7-10)12-4-11(21-13(18)22-12)9-5-20-24(6-9)8-14(15,16)17;1-16-11-2-3-20(9-11)13-6-12(18-14(15)19-13)10-7-17-21(8-10)4-5-22;1-18-9-2-3-22(7-9)11-4-10(20-12(17)21-11)8-5-19-23(6-8)13(14,15)16;1-17-9-2-3-21(7-9)11-4-10(19-13(16)20-11)8-5-18-22(6-8)12(14)15/h7-9,12-13,18H,2-6,10H2,1H3,(H2,17,20,21);7-9,12,18H,3-6,10H2,2H3,(H2,16,20,21);4-6,11-12,17H,2-3,7-9H2,1H3,(H2,16,19,20);7-9,12,17H,3-6,10H2,1-2H3,(H2,16,19,20);4-6,10,19H,2-3,7-8H2,1H3,(H2,18,21,22);6-8,11,16,22H,2-5,9H2,1H3,(H2,15,18,19);4-6,9,18H,2-3,7H2,1H3,(H2,17,20,21);4-6,9,12,17H,2-3,7H2,1H3,(H2,16,19,20)/t2*12-;11-;12-;10-;11-;2*9-/m11111111/s1 |
| InChIKey | QSWVLJFWXXXJFA-BZIIVNHLSA-N |
| XLogP | 6.05 |
| TPSA | 722.17 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 59 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 183 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2539.92 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 59 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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