(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
C110H158N32O8S — CID 162262786
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCC3CCCCC3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNCC3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12.CC(C)c1cnn2c(NCc3ccncc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C23H33N7O3S.C22H30N6O2.C22H36N6O.C22H30N6O.C21H29N7O/c1-15(2)19-13-26-30-22(27-17-5-7-18(8-6-17)34(32,33)29(3)4)11-21(28-23(19)30)25-12-16-9-10-24-14-20(16)31;1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29;2*1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-14(2)17-12-26-28-20(25-10-15-3-6-22-7-4-15)9-19(27-21(17)28)24-11-16-5-8-23-13-18(16)29/h5-8,11,13,15-16,20,24,27,31H,9-10,12,14H2,1-4H3,(H,25,28);3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27);10,13,15-17,19,23,25,29H,3-9,11-12,14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);3-4,6-7,9,12,14,16,18,23,25,29H,5,8,10-11,13H2,1-2H3,(H,24,27)/t16-,20+;18-,22-;17-,19+;17-,19?;16-,18+/m11111/s1
InChIKeyZZMCNPKEWHCTGG-HBZGAIFNSA-N
MW2088.76 g/mol
LogP12.51
Rot. Bonds36
About (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 162262786) has the molecular formula C110H158N32O8S and a molecular weight of 2088.76 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
Molecular Properties
| Compound Name | (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
|---|---|
| PubChem CID | 162262786 |
| Molecular Formula | C110H158N32O8S |
| Molecular Weight | 2088.76 g/mol |
| Exact Mass | 2087.27 |
| IUPAC Name | (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
| SMILES | CC(C)c1cnn2c(NCC3CCCCC3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNCC3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12.CC(C)c1cnn2c(NCc3ccncc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12 |
| InChI | InChI=1S/C23H33N7O3S.C22H30N6O2.C22H36N6O.C22H30N6O.C21H29N7O/c1-15(2)19-13-26-30-22(27-17-5-7-18(8-6-17)34(32,33)29(3)4)11-21(28-23(19)30)25-12-16-9-10-24-14-20(16)31;1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29;2*1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-14(2)17-12-26-28-20(25-10-15-3-6-22-7-4-15)9-19(27-21(17)28)24-11-16-5-8-23-13-18(16)29/h5-8,11,13,15-16,20,24,27,31H,9-10,12,14H2,1-4H3,(H,25,28);3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27);10,13,15-17,19,23,25,29H,3-9,11-12,14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);3-4,6-7,9,12,14,16,18,23,25,29H,5,8,10-11,13H2,1-2H3,(H,24,27)/t16-,20+;18-,22-;17-,19+;17-,19?;16-,18+/m11111/s1 |
| InChIKey | ZZMCNPKEWHCTGG-HBZGAIFNSA-N |
| XLogP | 12.51 |
| TPSA | 503.05 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2088.76 |
| LogP ≤ 5 | 12.51 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 162262786) is (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCC3CCCCC3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNCC3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12.CC(C)c1cnn2c(NCc3ccncc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is ZZMCNPKEWHCTGG-HBZGAIFNSA-N. The full InChI is InChI=1S/C23H33N7O3S.C22H30N6O2.C22H36N6O.C22H30N6O.C21H29N7O/c1-15(2)19-13-26-30-22(27-17-5-7-18(8-6-17)34(32,33)29(3)4)11-21(28-23(19)30)25-12-16-9-10-24-14-20(16)31;1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29;2*1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-14(2)17-12-26-28-20(25-10-15-3-6-22-7-4-15)9-19(27-21(17)28)24-11-16-5-8-23-13-18(16)29/h5-8,11,13,15-16,20,24,27,31H,9-10,12,14H2,1-4H3,(H,25,28);3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27);10,13,15-17,19,23,25,29H,3-9,11-12,14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);3-4,6-7,9,12,14,16,18,23,25,29H,5,8,10-11,13H2,1-2H3,(H,24,27)/t16-,20+;18-,22-;17-,19+;17-,19?;16-,18+/m11111/s1.
What are the key properties of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 2088.76 g/mol, XLogP of 12.51, 36 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;(3R,4R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 162262786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162262786 — identifiers, structure, computed properties (public domain)
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