Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate
C31H32F4N6O4 — CID 155580057
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12
InChIInChI=1S/C31H32F4N6O4/c1-2-44-29(42)27-28-22(19-3-5-24(18-7-10-43-11-8-18)40-25(19)15-36-16-31(33,34)35)14-38-30(41(28)17-39-27)37-13-21-20-9-12-45-26(20)6-4-23(21)32/h3-6,14,17-18,36H,2,7-13,15-16H2,1H3,(H,37,38)
InChIKeyCISSIBKZDZWKMQ-UHFFFAOYSA-N
MW628.63 g/mol
LogP5.20
Rot. Bonds10
About Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate
Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 155580057) has the molecular formula C31H32F4N6O4 and a molecular weight of 628.63 g/mol. Its IUPAC name is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate.
Molecular Properties
| Compound Name | Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate |
|---|---|
| PubChem CID | 155580057 |
| Molecular Formula | C31H32F4N6O4 |
| Molecular Weight | 628.63 g/mol |
| Exact Mass | 628.24 |
| IUPAC Name | ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate |
| SMILES | CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12 |
| InChI | InChI=1S/C31H32F4N6O4/c1-2-44-29(42)27-28-22(19-3-5-24(18-7-10-43-11-8-18)40-25(19)15-36-16-31(33,34)35)14-38-30(41(28)17-39-27)37-13-21-20-9-12-45-26(20)6-4-23(21)32/h3-6,14,17-18,36H,2,7-13,15-16H2,1H3,(H,37,38) |
| InChIKey | CISSIBKZDZWKMQ-UHFFFAOYSA-N |
| XLogP | 5.20 |
| TPSA | 111.90 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 628.63 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate (CID 155580057) is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12.
What is the InChIKey of Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is CISSIBKZDZWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O4/c1-2-44-29(42)27-28-22(19-3-5-24(18-7-10-43-11-8-18)40-25(19)15-36-16-31(33,34)35)14-38-30(41(28)17-39-27)37-13-21-20-9-12-45-26(20)6-4-23(21)32/h3-6,14,17-18,36H,2,7-13,15-16H2,1H3,(H,37,38).
What are the key properties of Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate?
Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 628.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 155580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155580057 — identifiers, structure, computed properties (public domain)
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