2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
C128H116ClF3N26O6 — CID 167536578
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1c(Cl)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CN(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.Cc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.O=C1Cc2cnc(-c3ccccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H23F3N6O.C26H25N5O2.C26H25N5O.C25H22ClN5O.C25H21N5O/c1-33(2)20-7-5-4-6-19(20)23-30-13-18-12-22(36)35(25(18)32-23)14-16-8-10-17(11-9-16)24-31-21(15-34(24)3)26(27,28)29;1-17(2)24-21(6-4-7-22(24)33-3)25-27-15-19-14-23(32)30(26(19)29-25)16-18-8-10-20(11-9-18)31-13-5-12-28-31;1-17(2)24-18(3)6-4-7-22(24)25-27-15-20-14-23(32)30(26(20)29-25)16-19-8-10-21(11-9-19)31-13-5-12-28-31;1-16(2)23-20(5-3-6-21(23)26)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;31-23-14-19-15-26-24(22-5-2-1-4-21(22)18-8-9-18)28-25(19)29(23)16-17-6-10-20(11-7-17)30-13-3-12-27-30/h4-11,13,15H,12,14H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;3-12,14,16H,13,15H2,1-2H3;1-7,10-13,15,18H,8-9,14,16H2
InChIKeyAQCUXGPKLFQMIM-UHFFFAOYSA-N
MW2206.96 g/mol
LogP23.61
Rot. Bonds26
About 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 167536578) has the molecular formula C128H116ClF3N26O6 and a molecular weight of 2206.96 g/mol. Its IUPAC name is 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
|---|---|
| PubChem CID | 167536578 |
| Molecular Formula | C128H116ClF3N26O6 |
| Molecular Weight | 2206.96 g/mol |
| Exact Mass | 2204.92 |
| IUPAC Name | 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
| SMILES | CC(C)c1c(Cl)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CN(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.Cc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.O=C1Cc2cnc(-c3ccccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)cc1 |
| InChI | InChI=1S/C26H23F3N6O.C26H25N5O2.C26H25N5O.C25H22ClN5O.C25H21N5O/c1-33(2)20-7-5-4-6-19(20)23-30-13-18-12-22(36)35(25(18)32-23)14-16-8-10-17(11-9-16)24-31-21(15-34(24)3)26(27,28)29;1-17(2)24-21(6-4-7-22(24)33-3)25-27-15-19-14-23(32)30(26(19)29-25)16-18-8-10-20(11-9-18)31-13-5-12-28-31;1-17(2)24-18(3)6-4-7-22(24)25-27-15-20-14-23(32)30(26(20)29-25)16-19-8-10-21(11-9-19)31-13-5-12-28-31;1-16(2)23-20(5-3-6-21(23)26)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;31-23-14-19-15-26-24(22-5-2-1-4-21(22)18-8-9-18)28-25(19)29(23)16-17-6-10-20(11-7-17)30-13-3-12-27-30/h4-11,13,15H,12,14H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;3-12,14,16H,13,15H2,1-2H3;1-7,10-13,15,18H,8-9,14,16H2 |
| InChIKey | AQCUXGPKLFQMIM-UHFFFAOYSA-N |
| XLogP | 23.61 |
| TPSA | 332.02 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2206.96 |
| LogP ≤ 5 | 23.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 167536578) is 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1c(Cl)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3cccn3)cc1)C(=O)C2.CN(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.Cc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.O=C1Cc2cnc(-c3ccccc3C3CC3)nc2N1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AQCUXGPKLFQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O.C26H25N5O2.C26H25N5O.C25H22ClN5O.C25H21N5O/c1-33(2)20-7-5-4-6-19(20)23-30-13-18-12-22(36)35(25(18)32-23)14-16-8-10-17(11-9-16)24-31-21(15-34(24)3)26(27,28)29;1-17(2)24-21(6-4-7-22(24)33-3)25-27-15-19-14-23(32)30(26(19)29-25)16-18-8-10-20(11-9-18)31-13-5-12-28-31;1-17(2)24-18(3)6-4-7-22(24)25-27-15-20-14-23(32)30(26(20)29-25)16-19-8-10-21(11-9-19)31-13-5-12-28-31;1-16(2)23-20(5-3-6-21(23)26)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;31-23-14-19-15-26-24(22-5-2-1-4-21(22)18-8-9-18)28-25(19)29(23)16-17-6-10-20(11-7-17)30-13-3-12-27-30/h4-11,13,15H,12,14H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;3-12,14,16H,13,15H2,1-2H3;1-7,10-13,15,18H,8-9,14,16H2.
What are the key properties of 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2206.96 g/mol, XLogP of 23.61, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclopropylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 167536578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167536578 — identifiers, structure, computed properties (public domain)
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