2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
C85H86F6N34O12 — CID 159750791
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CCOCc1ccn2nc(N)c(C(=O)Nc3cnccc3OC)c2n1.CN(C)CCOc1cc(C(F)(F)F)ncc1NC(=O)c1c(N)nn2ccc(C(F)(F)F)nc12.COc1ccncc1NC(=O)c1c(N)nn2ccc(CO)nc12.[C-]#[N+]C(C)(C)c1ccn2nc(N)c(C(=O)Nc3cnccc3OC)c2n1.[C-]#[N+]C(C)(C)c1ccn2nc(N)c(C(=O)Nc3cnccc3OC3CNC3)c2n1
InChIInChI=1S/C19H20N8O2.C18H17F6N7O2.C17H17N7O2.C17H18N6O3.C14H14N6O3/c1-19(2,21-3)14-5-7-27-17(25-14)15(16(20)26-27)18(28)24-12-10-22-6-4-13(12)29-11-8-23-9-11;1-30(2)5-6-33-10-7-12(18(22,23)24)26-8-9(10)27-16(32)13-14(25)29-31-4-3-11(17(19,20)21)28-15(13)31;1-17(2,19-3)12-6-8-24-15(22-12)13(14(18)23-24)16(25)21-10-9-20-7-5-11(10)26-4;1-3-8-26-10-11-5-7-23-16(20-11)14(15(18)22-23)17(24)21-12-9-19-6-4-13(12)25-2;1-23-10-2-4-16-6-9(10)18-14(22)11-12(15)19-20-5-3-8(7-21)17-13(11)20/h4-7,10-11,23H,8-9H2,1-2H3,(H2,20,26)(H,24,28);3-4,7-8H,5-6H2,1-2H3,(H2,25,29)(H,27,32);5-9H,1-2,4H3,(H2,18,23)(H,21,25);3-7,9H,1,8,10H2,2H3,(H2,18,22)(H,21,24);2-6,21H,7H2,1H3,(H2,15,19)(H,18,22)
InChIKeyNDPUQKZURUHZNK-UHFFFAOYSA-N
MW1889.84 g/mol
LogP8.65
Rot. Bonds26
About 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159750791) has the molecular formula C85H86F6N34O12 and a molecular weight of 1889.84 g/mol. Its IUPAC name is 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
|---|---|
| PubChem CID | 159750791 |
| Molecular Formula | C85H86F6N34O12 |
| Molecular Weight | 1889.84 g/mol |
| Exact Mass | 1888.71 |
| IUPAC Name | 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| SMILES | C=CCOCc1ccn2nc(N)c(C(=O)Nc3cnccc3OC)c2n1.CN(C)CCOc1cc(C(F)(F)F)ncc1NC(=O)c1c(N)nn2ccc(C(F)(F)F)nc12.COc1ccncc1NC(=O)c1c(N)nn2ccc(CO)nc12.[C-]#[N+]C(C)(C)c1ccn2nc(N)c(C(=O)Nc3cnccc3OC)c2n1.[C-]#[N+]C(C)(C)c1ccn2nc(N)c(C(=O)Nc3cnccc3OC3CNC3)c2n1 |
| InChI | InChI=1S/C19H20N8O2.C18H17F6N7O2.C17H17N7O2.C17H18N6O3.C14H14N6O3/c1-19(2,21-3)14-5-7-27-17(25-14)15(16(20)26-27)18(28)24-12-10-22-6-4-13(12)29-11-8-23-9-11;1-30(2)5-6-33-10-7-12(18(22,23)24)26-8-9(10)27-16(32)13-14(25)29-31-4-3-11(17(19,20)21)28-15(13)31;1-17(2,19-3)12-6-8-24-15(22-12)13(14(18)23-24)16(25)21-10-9-20-7-5-11(10)26-4;1-3-8-26-10-11-5-7-23-16(20-11)14(15(18)22-23)17(24)21-12-9-19-6-4-13(12)25-2;1-23-10-2-4-16-6-9(10)18-14(22)11-12(15)19-20-5-3-8(7-21)17-13(11)20/h4-7,10-11,23H,8-9H2,1-2H3,(H2,20,26)(H,24,28);3-4,7-8H,5-6H2,1-2H3,(H2,25,29)(H,27,32);5-9H,1-2,4H3,(H2,18,23)(H,21,25);3-7,9H,1,8,10H2,2H3,(H2,18,22)(H,21,24);2-6,21H,7H2,1H3,(H2,15,19)(H,18,22) |
| InChIKey | NDPUQKZURUHZNK-UHFFFAOYSA-N |
| XLogP | 8.65 |
| TPSA | 590.60 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1889.84 |
| LogP ≤ 5 | 8.65 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 39 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159750791) is 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CCOCc1ccn2nc(N)c(C(=O)Nc3cnccc3OC)c2n1.CN(C)CCOc1cc(C(F)(F)F)ncc1NC(=O)c1c(N)nn2ccc(C(F)(F)F)nc12.COc1ccncc1NC(=O)c1c(N)nn2ccc(CO)nc12.[C-]#[N+]C(C)(C)c1ccn2nc(N)c(C(=O)Nc3cnccc3OC)c2n1.[C-]#[N+]C(C)(C)c1ccn2nc(N)c(C(=O)Nc3cnccc3OC3CNC3)c2n1.
What is the InChIKey of 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NDPUQKZURUHZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2.C18H17F6N7O2.C17H17N7O2.C17H18N6O3.C14H14N6O3/c1-19(2,21-3)14-5-7-27-17(25-14)15(16(20)26-27)18(28)24-12-10-22-6-4-13(12)29-11-8-23-9-11;1-30(2)5-6-33-10-7-12(18(22,23)24)26-8-9(10)27-16(32)13-14(25)29-31-4-3-11(17(19,20)21)28-15(13)31;1-17(2,19-3)12-6-8-24-15(22-12)13(14(18)23-24)16(25)21-10-9-20-7-5-11(10)26-4;1-3-8-26-10-11-5-7-23-16(20-11)14(15(18)22-23)17(24)21-12-9-19-6-4-13(12)25-2;1-23-10-2-4-16-6-9(10)18-14(22)11-12(15)19-20-5-3-8(7-21)17-13(11)20/h4-7,10-11,23H,8-9H2,1-2H3,(H2,20,26)(H,24,28);3-4,7-8H,5-6H2,1-2H3,(H2,25,29)(H,27,32);5-9H,1-2,4H3,(H2,18,23)(H,21,25);3-7,9H,1,8,10H2,2H3,(H2,18,22)(H,21,24);2-6,21H,7H2,1H3,(H2,15,19)(H,18,22).
What are the key properties of 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1889.84 g/mol, XLogP of 8.65, 26 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(azetidin-3-yloxy)-3-pyridinyl]-5-(2-isocyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(hydroxymethyl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(2-isocyanopropan-2-yl)-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159750791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159750791 — identifiers, structure, computed properties (public domain)
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