1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
C69H91N15O9 — CID 130279346
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N[C@@H]3COC(CC(C)c4cnn5c(N[C@H]6COC(CC(C)c7cnn8c(N(C)CCOC)cc(-c9cccc(OCC(O)CNC)c9)nc78)C6)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C69H91N15O9/c1-42(2)58-34-73-82-64(28-61(78-67(58)82)45-13-10-16-53(23-45)91-39-50(85)31-70-5)76-48-26-56(89-37-48)21-43(3)59-35-74-83-65(29-62(79-68(59)83)46-14-11-17-54(24-46)92-40-51(86)32-71-6)77-49-27-57(90-38-49)22-44(4)60-36-75-84-66(81(8)19-20-88-9)30-63(80-69(60)84)47-15-12-18-55(25-47)93-41-52(87)33-72-7/h10-18,23-25,28-30,34-36,42-44,48-52,56-57,70-72,76-77,85-87H,19-22,26-27,31-33,37-41H2,1-9H3/t43?,44?,48-,49+,50?,51?,52?,56?,57?/m0/s1
InChIKeyNEZPPQBNUFYDIC-YLQYLXJESA-N
MW1274.58 g/mol
LogP7.43
Rot. Bonds33
About 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 130279346) has the molecular formula C69H91N15O9 and a molecular weight of 1274.58 g/mol. Its IUPAC name is 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.
Molecular Properties
| Compound Name | 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol |
|---|---|
| PubChem CID | 130279346 |
| Molecular Formula | C69H91N15O9 |
| Molecular Weight | 1274.58 g/mol |
| Exact Mass | 1273.71 |
| IUPAC Name | 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol |
| SMILES | CNCC(O)COc1cccc(-c2cc(N[C@@H]3COC(CC(C)c4cnn5c(N[C@H]6COC(CC(C)c7cnn8c(N(C)CCOC)cc(-c9cccc(OCC(O)CNC)c9)nc78)C6)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1 |
| InChI | InChI=1S/C69H91N15O9/c1-42(2)58-34-73-82-64(28-61(78-67(58)82)45-13-10-16-53(23-45)91-39-50(85)31-70-5)76-48-26-56(89-37-48)21-43(3)59-35-74-83-65(29-62(79-68(59)83)46-14-11-17-54(24-46)92-40-51(86)32-71-6)77-49-27-57(90-38-49)22-44(4)60-36-75-84-66(81(8)19-20-88-9)30-63(80-69(60)84)47-15-12-18-55(25-47)93-41-52(87)33-72-7/h10-18,23-25,28-30,34-36,42-44,48-52,56-57,70-72,76-77,85-87H,19-22,26-27,31-33,37-41H2,1-9H3/t43?,44?,48-,49+,50?,51?,52?,56?,57?/m0/s1 |
| InChIKey | NEZPPQBNUFYDIC-YLQYLXJESA-N |
| XLogP | 7.43 |
| TPSA | 270.03 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1274.58 |
| LogP ≤ 5 | 7.43 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 130279346) is 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(N[C@@H]3COC(CC(C)c4cnn5c(N[C@H]6COC(CC(C)c7cnn8c(N(C)CCOC)cc(-c9cccc(OCC(O)CNC)c9)nc78)C6)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NEZPPQBNUFYDIC-YLQYLXJESA-N. The full InChI is InChI=1S/C69H91N15O9/c1-42(2)58-34-73-82-64(28-61(78-67(58)82)45-13-10-16-53(23-45)91-39-50(85)31-70-5)76-48-26-56(89-37-48)21-43(3)59-35-74-83-65(29-62(79-68(59)83)46-14-11-17-54(24-46)92-40-51(86)32-71-6)77-49-27-57(90-38-49)22-44(4)60-36-75-84-66(81(8)19-20-88-9)30-63(80-69(60)84)47-15-12-18-55(25-47)93-41-52(87)33-72-7/h10-18,23-25,28-30,34-36,42-44,48-52,56-57,70-72,76-77,85-87H,19-22,26-27,31-33,37-41H2,1-9H3/t43?,44?,48-,49+,50?,51?,52?,56?,57?/m0/s1.
What are the key properties of 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1274.58 g/mol, XLogP of 7.43, 33 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[[(3S)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[[(3R)-5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 130279346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 130279346 — identifiers, structure, computed properties (public domain)
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