6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
C44H36F3N13O — CID 160520621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N7O.C18H16N6/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17;19-15-3-1-2-14(10-15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-6-20-7-5-13/h1-14,16H,15H2,(H,32,35)(H2,33,34,37);1-10,12H,11,19H2,(H,22,23)
InChIKeyQUFLVSIFITTXSL-UHFFFAOYSA-N
MW819.86 g/mol
LogP9.05
Rot. Bonds10
About 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 160520621) has the molecular formula C44H36F3N13O and a molecular weight of 819.86 g/mol. Its IUPAC name is 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
|---|---|
| PubChem CID | 160520621 |
| Molecular Formula | C44H36F3N13O |
| Molecular Weight | 819.86 g/mol |
| Exact Mass | 819.31 |
| IUPAC Name | 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
| SMILES | Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C26H20F3N7O.C18H16N6/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17;19-15-3-1-2-14(10-15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-6-20-7-5-13/h1-14,16H,15H2,(H,32,35)(H2,33,34,37);1-10,12H,11,19H2,(H,22,23) |
| InChIKey | QUFLVSIFITTXSL-UHFFFAOYSA-N |
| XLogP | 9.05 |
| TPSA | 177.37 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 61 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 819.86 |
| LogP ≤ 5 | 9.05 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 160520621) is 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QUFLVSIFITTXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O.C18H16N6/c27-26(28,29)19-4-2-6-21(14-19)34-25(37)33-20-5-1-3-18(13-20)22-16-36-12-11-31-24(36)23(35-22)32-15-17-7-9-30-10-8-17;19-15-3-1-2-14(10-15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-6-20-7-5-13/h1-14,16H,15H2,(H,32,35)(H2,33,34,37);1-10,12H,11,19H2,(H,22,23).
What are the key properties of 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 819.86 g/mol, XLogP of 9.05, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;1-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 160520621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160520621 — identifiers, structure, computed properties (public domain)
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