1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol
C46H49N7O2 — CID 158866611
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol
SMILESC.CC(C)c1ccc(-c2cnc3c(-c4cccc(C(C)O)c4)cnn3c2)cc1.CC(N)c1ccc(-c2cnc3c(-c4cccc(C(C)O)c4)cnn3c2)cc1
InChIInChI=1S/C23H23N3O.C22H22N4O.CH4/c1-15(2)17-7-9-18(10-8-17)21-12-24-23-22(13-25-26(23)14-21)20-6-4-5-19(11-20)16(3)27;1-14(23)16-6-8-17(9-7-16)20-11-24-22-21(12-25-26(22)13-20)19-5-3-4-18(10-19)15(2)27;/h4-16,27H,1-3H3;3-15,27H,23H2,1-2H3;1H4
InChIKeyJBHUCSSXHADGLM-UHFFFAOYSA-N
MW731.95 g/mol
LogP10.01
Rot. Bonds8
About 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol
1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol (PubChem CID 158866611) has the molecular formula C46H49N7O2 and a molecular weight of 731.95 g/mol. Its IUPAC name is 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol.
Molecular Properties
| Compound Name | 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol |
|---|---|
| PubChem CID | 158866611 |
| Molecular Formula | C46H49N7O2 |
| Molecular Weight | 731.95 g/mol |
| Exact Mass | 731.39 |
| IUPAC Name | 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol |
| SMILES | C.CC(C)c1ccc(-c2cnc3c(-c4cccc(C(C)O)c4)cnn3c2)cc1.CC(N)c1ccc(-c2cnc3c(-c4cccc(C(C)O)c4)cnn3c2)cc1 |
| InChI | InChI=1S/C23H23N3O.C22H22N4O.CH4/c1-15(2)17-7-9-18(10-8-17)21-12-24-23-22(13-25-26(23)14-21)20-6-4-5-19(11-20)16(3)27;1-14(23)16-6-8-17(9-7-16)20-11-24-22-21(12-25-26(22)13-20)19-5-3-4-18(10-19)15(2)27;/h4-16,27H,1-3H3;3-15,27H,23H2,1-2H3;1H4 |
| InChIKey | JBHUCSSXHADGLM-UHFFFAOYSA-N |
| XLogP | 10.01 |
| TPSA | 126.86 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 731.95 |
| LogP ≤ 5 | 10.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol?
The IUPAC name of 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol (CID 158866611) is 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol?
The canonical SMILES for 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol is C.CC(C)c1ccc(-c2cnc3c(-c4cccc(C(C)O)c4)cnn3c2)cc1.CC(N)c1ccc(-c2cnc3c(-c4cccc(C(C)O)c4)cnn3c2)cc1.
What is the InChIKey of 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol?
The InChIKey is JBHUCSSXHADGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O.C22H22N4O.CH4/c1-15(2)17-7-9-18(10-8-17)21-12-24-23-22(13-25-26(23)14-21)20-6-4-5-19(11-20)16(3)27;1-14(23)16-6-8-17(9-7-16)20-11-24-22-21(12-25-26(22)13-20)19-5-3-4-18(10-19)15(2)27;/h4-16,27H,1-3H3;3-15,27H,23H2,1-2H3;1H4.
What are the key properties of 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol?
1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol has a molecular weight of 731.95 g/mol, XLogP of 10.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol;methane;1-[3-[6-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanol is sourced from PubChem (CID 158866611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158866611 — identifiers, structure, computed properties (public domain)
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