2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
C107H91F7N20O6 — CID 159800036
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1cccc(F)c1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CCOC(=O)c1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.O=C1Cc2cnc(-c3cc(C(F)(F)F)ccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C29H27N5O3.C27H22F3N5O.C26H20F3N5O.C25H22FN5O/c1-3-37-29(36)25-14-18(2)32-34(25)22-12-8-19(9-13-22)17-33-26(35)15-21-16-30-27(31-28(21)33)24-7-5-4-6-23(24)20-10-11-20;1-34-15-22(27(28,29)30)32-25(34)18-8-6-16(7-9-18)14-35-23(36)12-19-13-31-24(33-26(19)35)21-5-3-2-4-20(21)17-10-11-17;27-26(28,29)19-6-9-21(17-4-5-17)22(13-19)24-30-14-18-12-23(35)33(25(18)32-24)15-16-2-7-20(8-3-16)34-11-1-10-31-34;1-16(2)20-5-3-6-21(26)23(20)24-27-14-18-13-22(32)30(25(18)29-24)15-17-7-9-19(10-8-17)31-12-4-11-28-31/h4-9,12-14,16,20H,3,10-11,15,17H2,1-2H3;2-9,13,15,17H,10-12,14H2,1H3;1-3,6-11,13-14,17H,4-5,12,15H2;3-12,14,16H,13,15H2,1-2H3
InChIKeyNJRAURBDOGKYTI-UHFFFAOYSA-N
MW1886.02 g/mol
LogP20.31
Rot. Bonds22
About 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159800036) has the molecular formula C107H91F7N20O6 and a molecular weight of 1886.02 g/mol. Its IUPAC name is 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
|---|---|
| PubChem CID | 159800036 |
| Molecular Formula | C107H91F7N20O6 |
| Molecular Weight | 1886.02 g/mol |
| Exact Mass | 1884.73 |
| IUPAC Name | 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
| SMILES | CC(C)c1cccc(F)c1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CCOC(=O)c1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.O=C1Cc2cnc(-c3cc(C(F)(F)F)ccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)cc1 |
| InChI | InChI=1S/C29H27N5O3.C27H22F3N5O.C26H20F3N5O.C25H22FN5O/c1-3-37-29(36)25-14-18(2)32-34(25)22-12-8-19(9-13-22)17-33-26(35)15-21-16-30-27(31-28(21)33)24-7-5-4-6-23(24)20-10-11-20;1-34-15-22(27(28,29)30)32-25(34)18-8-6-16(7-9-18)14-35-23(36)12-19-13-31-24(33-26(19)35)21-5-3-2-4-20(21)17-10-11-17;27-26(28,29)19-6-9-21(17-4-5-17)22(13-19)24-30-14-18-12-23(35)33(25(18)32-24)15-16-2-7-20(8-3-16)34-11-1-10-31-34;1-16(2)20-5-3-6-21(26)23(20)24-27-14-18-13-22(32)30(25(18)29-24)15-17-7-9-19(10-8-17)31-12-4-11-28-31/h4-9,12-14,16,20H,3,10-11,15,17H2,1-2H3;2-9,13,15,17H,10-12,14H2,1H3;1-3,6-11,13-14,17H,4-5,12,15H2;3-12,14,16H,13,15H2,1-2H3 |
| InChIKey | NJRAURBDOGKYTI-UHFFFAOYSA-N |
| XLogP | 20.31 |
| TPSA | 281.94 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1886.02 |
| LogP ≤ 5 | 20.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159800036) is 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1cccc(F)c1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CCOC(=O)c1cc(C)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C4CC4)nc32)cc1.O=C1Cc2cnc(-c3cc(C(F)(F)F)ccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NJRAURBDOGKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3.C27H22F3N5O.C26H20F3N5O.C25H22FN5O/c1-3-37-29(36)25-14-18(2)32-34(25)22-12-8-19(9-13-22)17-33-26(35)15-21-16-30-27(31-28(21)33)24-7-5-4-6-23(24)20-10-11-20;1-34-15-22(27(28,29)30)32-25(34)18-8-6-16(7-9-18)14-35-23(36)12-19-13-31-24(33-26(19)35)21-5-3-2-4-20(21)17-10-11-17;27-26(28,29)19-6-9-21(17-4-5-17)22(13-19)24-30-14-18-12-23(35)33(25(18)32-24)15-16-2-7-20(8-3-16)34-11-1-10-31-34;1-16(2)20-5-3-6-21(26)23(20)24-27-14-18-13-22(32)30(25(18)29-24)15-17-7-9-19(10-8-17)31-12-4-11-28-31/h4-9,12-14,16,20H,3,10-11,15,17H2,1-2H3;2-9,13,15,17H,10-12,14H2,1H3;1-3,6-11,13-14,17H,4-5,12,15H2;3-12,14,16H,13,15H2,1-2H3.
What are the key properties of 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1886.02 g/mol, XLogP of 20.31, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-cyclopropyl-5-(trifluoromethyl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate;2-(2-fluoro-6-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159800036 — identifiers, structure, computed properties (public domain)
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