4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
C88H120N24O8 — CID 158209776
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
SMILESCCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12
InChIInChI=1S/4C22H30N6O2/c1-3-17-15-24-28-19(23-14-16-7-10-26(2)21(30)12-16)13-20(25-22(17)28)27-9-5-4-6-18(27)8-11-29;1-3-17-14-24-28-19(23-13-16-7-8-21(30)26(2)15-16)12-20(25-22(17)28)27-10-5-4-6-18(27)9-11-29;1-3-16-12-24-28-20(23-11-15-8-9-21(30)27(2)13-15)10-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29;1-3-16-13-24-28-20(23-12-15-8-9-27(2)21(30)10-15)11-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29/h7,10,12-13,15,18,23,29H,3-6,8-9,11,14H2,1-2H3;7-8,12,14-15,18,23,29H,3-6,9-11,13H2,1-2H3;8-10,12-13,17-18,23,29H,3-7,11,14H2,1-2H3,(H,25,26);8-11,13,17-18,23,29H,3-7,12,14H2,1-2H3,(H,25,26)/t2*18-;2*17-,18-/m0000/s1
InChIKeyGBXWVXUGFKCKIG-VWYPMJESSA-N
MW1642.09 g/mol
LogP9.82
Rot. Bonds28
About 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one (PubChem CID 158209776) has the molecular formula C88H120N24O8 and a molecular weight of 1642.09 g/mol. Its IUPAC name is 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one |
|---|---|
| PubChem CID | 158209776 |
| Molecular Formula | C88H120N24O8 |
| Molecular Weight | 1642.09 g/mol |
| Exact Mass | 1640.97 |
| IUPAC Name | 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one |
| SMILES | CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12 |
| InChI | InChI=1S/4C22H30N6O2/c1-3-17-15-24-28-19(23-14-16-7-10-26(2)21(30)12-16)13-20(25-22(17)28)27-9-5-4-6-18(27)8-11-29;1-3-17-14-24-28-19(23-13-16-7-8-21(30)26(2)15-16)12-20(25-22(17)28)27-10-5-4-6-18(27)9-11-29;1-3-16-12-24-28-20(23-11-15-8-9-21(30)27(2)13-15)10-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29;1-3-16-13-24-28-20(23-12-15-8-9-27(2)21(30)10-15)11-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29/h7,10,12-13,15,18,23,29H,3-6,8-9,11,14H2,1-2H3;7-8,12,14-15,18,23,29H,3-6,9-11,13H2,1-2H3;8-10,12-13,17-18,23,29H,3-7,11,14H2,1-2H3,(H,25,26);8-11,13,17-18,23,29H,3-7,12,14H2,1-2H3,(H,25,26)/t2*18-;2*17-,18-/m0000/s1 |
| InChIKey | GBXWVXUGFKCKIG-VWYPMJESSA-N |
| XLogP | 9.82 |
| TPSA | 368.34 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 120 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1642.09 |
| LogP ≤ 5 | 9.82 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one (CID 158209776) is 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one is CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.
What is the InChIKey of 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The InChIKey is GBXWVXUGFKCKIG-VWYPMJESSA-N. The full InChI is InChI=1S/4C22H30N6O2/c1-3-17-15-24-28-19(23-14-16-7-10-26(2)21(30)12-16)13-20(25-22(17)28)27-9-5-4-6-18(27)8-11-29;1-3-17-14-24-28-19(23-13-16-7-8-21(30)26(2)15-16)12-20(25-22(17)28)27-10-5-4-6-18(27)9-11-29;1-3-16-12-24-28-20(23-11-15-8-9-21(30)27(2)13-15)10-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29;1-3-16-13-24-28-20(23-12-15-8-9-27(2)21(30)10-15)11-19(26-22(16)28)25-18-7-5-4-6-17(18)14-29/h7,10,12-13,15,18,23,29H,3-6,8-9,11,14H2,1-2H3;7-8,12,14-15,18,23,29H,3-6,9-11,13H2,1-2H3;8-10,12-13,17-18,23,29H,3-7,11,14H2,1-2H3,(H,25,26);8-11,13,17-18,23,29H,3-7,12,14H2,1-2H3,(H,25,26)/t2*18-;2*17-,18-/m0000/s1.
What are the key properties of 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one has a molecular weight of 1642.09 g/mol, XLogP of 9.82, 28 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 158209776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158209776 — identifiers, structure, computed properties (public domain)
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