6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
C126H135F3N32O8 — CID 161287059
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)c1ncncc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc21.CCc1ccncc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.CN1CCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(C(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5nccnc5-n5cccn5)c4n3)cc2)C1
InChIInChI=1S/C34H39N7O.C33H31N11O2.C32H37N9O2.C27H28F3N5O3/c1-3-25-16-17-35-20-28(25)22-41-32-27(19-26(33(41)42)11-10-24-7-4-5-8-24)21-36-34(39-32)38-30-14-12-29(13-15-30)37-31-9-6-18-40(2)23-31;1-41-16-3-5-27(21-41)46-26-9-7-25(8-10-26)39-33-37-20-24-19-23(6-11-29-35-15-18-42(29)2)32(45)43(30(24)40-33)22-28-31(36-14-13-34-28)44-17-4-12-38-44;1-21(2)29-24(17-33-20-35-29)19-41-30-23(16-22(31(41)43)6-11-28(42)39(3)4)18-34-32(38-30)37-26-9-7-25(8-10-26)36-27-12-14-40(5)15-13-27;1-34-13-11-23(12-14-34)38-22-9-6-20(7-10-22)32-26-31-17-19-16-18(5-8-21-4-2-3-15-37-21)25(36)35(24(19)33-26)27(28,29)30/h12-17,19-21,24,31,37H,3-9,18,22-23H2,1-2H3,(H,36,38,39);4,7-10,12-15,17-20,27H,3,5,16,21-22H2,1-2H3,(H,37,39,40);7-10,16-18,20-21,27,36H,12-15,19H2,1-5H3,(H,34,37,38);6-7,9-10,16-17,21,23H,2-4,11-15H2,1H3,(H,31,32,33)
InChIKeyVFVXSQMLEKFGSJ-UHFFFAOYSA-N
MW2282.68 g/mol
LogP16.60
Rot. Bonds25
About 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161287059) has the molecular formula C126H135F3N32O8 and a molecular weight of 2282.68 g/mol. Its IUPAC name is 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one |
|---|---|
| PubChem CID | 161287059 |
| Molecular Formula | C126H135F3N32O8 |
| Molecular Weight | 2282.68 g/mol |
| Exact Mass | 2281.11 |
| IUPAC Name | 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one |
| SMILES | CC(C)c1ncncc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc21.CCc1ccncc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.CN1CCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(C(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5nccnc5-n5cccn5)c4n3)cc2)C1 |
| InChI | InChI=1S/C34H39N7O.C33H31N11O2.C32H37N9O2.C27H28F3N5O3/c1-3-25-16-17-35-20-28(25)22-41-32-27(19-26(33(41)42)11-10-24-7-4-5-8-24)21-36-34(39-32)38-30-14-12-29(13-15-30)37-31-9-6-18-40(2)23-31;1-41-16-3-5-27(21-41)46-26-9-7-25(8-10-26)39-33-37-20-24-19-23(6-11-29-35-15-18-42(29)2)32(45)43(30(24)40-33)22-28-31(36-14-13-34-28)44-17-4-12-38-44;1-21(2)29-24(17-33-20-35-29)19-41-30-23(16-22(31(41)43)6-11-28(42)39(3)4)18-34-32(38-30)37-26-9-7-25(8-10-26)36-27-12-14-40(5)15-13-27;1-34-13-11-23(12-14-34)38-22-9-6-20(7-10-22)32-26-31-17-19-16-18(5-8-21-4-2-3-15-37-21)25(36)35(24(19)33-26)27(28,29)30/h12-17,19-21,24,31,37H,3-9,18,22-23H2,1-2H3,(H,36,38,39);4,7-10,12-15,17-20,27H,3,5,16,21-22H2,1-2H3,(H,37,39,40);7-10,16-18,20-21,27,36H,12-15,19H2,1-5H3,(H,34,37,38);6-7,9-10,16-17,21,23H,2-4,11-15H2,1H3,(H,31,32,33) |
| InChIKey | VFVXSQMLEKFGSJ-UHFFFAOYSA-N |
| XLogP | 16.60 |
| TPSA | 424.35 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 169 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2282.68 |
| LogP ≤ 5 | 16.60 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 39 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (CID 161287059) is 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is CC(C)c1ncncc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc21.CCc1ccncc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21.CN1CCC(Oc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(C(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Oc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5nccnc5-n5cccn5)c4n3)cc2)C1.
What is the InChIKey of 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VFVXSQMLEKFGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O.C33H31N11O2.C32H37N9O2.C27H28F3N5O3/c1-3-25-16-17-35-20-28(25)22-41-32-27(19-26(33(41)42)11-10-24-7-4-5-8-24)21-36-34(39-32)38-30-14-12-29(13-15-30)37-31-9-6-18-40(2)23-31;1-41-16-3-5-27(21-41)46-26-9-7-25(8-10-26)39-33-37-20-24-19-23(6-11-29-35-15-18-42(29)2)32(45)43(30(24)40-33)22-28-31(36-14-13-34-28)44-17-4-12-38-44;1-21(2)29-24(17-33-20-35-29)19-41-30-23(16-22(31(41)43)6-11-28(42)39(3)4)18-34-32(38-30)37-26-9-7-25(8-10-26)36-27-12-14-40(5)15-13-27;1-34-13-11-23(12-14-34)38-22-9-6-20(7-10-22)32-26-31-17-19-16-18(5-8-21-4-2-3-15-37-21)25(36)35(24(19)33-26)27(28,29)30/h12-17,19-21,24,31,37H,3-9,18,22-23H2,1-2H3,(H,36,38,39);4,7-10,12-15,17-20,27H,3,5,16,21-22H2,1-2H3,(H,37,39,40);7-10,16-18,20-21,27,36H,12-15,19H2,1-5H3,(H,34,37,38);6-7,9-10,16-17,21,23H,2-4,11-15H2,1H3,(H,31,32,33).
What are the key properties of 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2282.68 g/mol, XLogP of 16.60, 25 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopentylethynyl)-8-[(4-ethyl-3-pyridinyl)methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-7-oxo-8-[(4-propan-2-ylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(3-pyrazol-1-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-[2-(oxan-2-yl)ethynyl]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161287059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161287059 — identifiers, structure, computed properties (public domain)
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