9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
C117H125N23O6 — CID 167686290
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cc(N)ncn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccc(CCN(C)C)cc3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccn3C)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cnn4c3COCC4)cc1)c(=O)n2C.CCOCC
InChIInChI=1S/C32H35N5O.C28H28N6O2.C27H27N5O.C26H25N7O.C4H10O/c1-22(2)27-8-6-7-9-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-24-12-16-26(17-13-24)25-14-10-23(11-15-25)18-19-35(3)4;1-18(2)21-6-4-5-7-22(21)26-29-15-24-27(31-26)33(28(35)32(24)3)16-19-8-10-20(11-9-19)23-14-30-34-12-13-36-17-25(23)34;1-18(2)21-8-5-6-9-22(21)25-28-16-24-26(29-25)32(27(33)31(24)4)17-19-11-13-20(14-12-19)23-10-7-15-30(23)3;1-16(2)19-6-4-5-7-20(19)24-28-13-22-25(31-24)33(26(34)32(22)3)14-17-8-10-18(11-9-17)21-12-23(27)30-15-29-21;1-3-5-4-2/h6-17,20,22H,18-19,21H2,1-5H3;4-11,14-15,18H,12-13,16-17H2,1-3H3;5-16,18H,17H2,1-4H3;4-13,15-16H,14H2,1-3H3,(H2,27,29,30);3-4H2,1-2H3
InChIKeyWGPOQEGSPCMJCF-UHFFFAOYSA-N
MW1949.44 g/mol
LogP20.13
Rot. Bonds25
About 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 167686290) has the molecular formula C117H125N23O6 and a molecular weight of 1949.44 g/mol. Its IUPAC name is 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
Molecular Properties
| Compound Name | 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one |
|---|---|
| PubChem CID | 167686290 |
| Molecular Formula | C117H125N23O6 |
| Molecular Weight | 1949.44 g/mol |
| Exact Mass | 1948.02 |
| IUPAC Name | 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one |
| SMILES | CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cc(N)ncn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccc(CCN(C)C)cc3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccn3C)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cnn4c3COCC4)cc1)c(=O)n2C.CCOCC |
| InChI | InChI=1S/C32H35N5O.C28H28N6O2.C27H27N5O.C26H25N7O.C4H10O/c1-22(2)27-8-6-7-9-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-24-12-16-26(17-13-24)25-14-10-23(11-15-25)18-19-35(3)4;1-18(2)21-6-4-5-7-22(21)26-29-15-24-27(31-26)33(28(35)32(24)3)16-19-8-10-20(11-9-19)23-14-30-34-12-13-36-17-25(23)34;1-18(2)21-8-5-6-9-22(21)25-28-16-24-26(29-25)32(27(33)31(24)4)17-19-11-13-20(14-12-19)23-10-7-15-30(23)3;1-16(2)19-6-4-5-7-20(19)24-28-13-22-25(31-24)33(26(34)32(22)3)14-17-8-10-18(11-9-17)21-12-23(27)30-15-29-21;1-3-5-4-2/h6-17,20,22H,18-19,21H2,1-5H3;4-11,14-15,18H,12-13,16-17H2,1-3H3;5-16,18H,17H2,1-4H3;4-13,15-16H,14H2,1-3H3,(H2,27,29,30);3-4H2,1-2H3 |
| InChIKey | WGPOQEGSPCMJCF-UHFFFAOYSA-N |
| XLogP | 20.13 |
| TPSA | 307.09 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1949.44 |
| LogP ≤ 5 | 20.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 29 |
Frequently Asked Questions
What is the IUPAC name of 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 167686290) is 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cc(N)ncn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccc(CCN(C)C)cc3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccn3C)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cnn4c3COCC4)cc1)c(=O)n2C.CCOCC.
What is the InChIKey of 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is WGPOQEGSPCMJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O.C28H28N6O2.C27H27N5O.C26H25N7O.C4H10O/c1-22(2)27-8-6-7-9-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-24-12-16-26(17-13-24)25-14-10-23(11-15-25)18-19-35(3)4;1-18(2)21-6-4-5-7-22(21)26-29-15-24-27(31-26)33(28(35)32(24)3)16-19-8-10-20(11-9-19)23-14-30-34-12-13-36-17-25(23)34;1-18(2)21-8-5-6-9-22(21)25-28-16-24-26(29-25)32(27(33)31(24)4)17-19-11-13-20(14-12-19)23-10-7-15-30(23)3;1-16(2)19-6-4-5-7-20(19)24-28-13-22-25(31-24)33(26(34)32(22)3)14-17-8-10-18(11-9-17)21-12-23(27)30-15-29-21;1-3-5-4-2/h6-17,20,22H,18-19,21H2,1-5H3;4-11,14-15,18H,12-13,16-17H2,1-3H3;5-16,18H,17H2,1-4H3;4-13,15-16H,14H2,1-3H3,(H2,27,29,30);3-4H2,1-2H3.
What are the key properties of 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 1949.44 g/mol, XLogP of 20.13, 25 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(6-aminopyrimidin-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;ethoxyethane;7-methyl-9-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 167686290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167686290 — identifiers, structure, computed properties (public domain)
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