About 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54675749) has the molecular formula C29H27F3N6O
and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
|---|
| PubChem CID | 54675749 |
|---|
| Molecular Formula | C29H27F3N6O |
|---|
| Molecular Weight | 532.57 g/mol |
|---|
| Exact Mass | 532.22 |
|---|
| IUPAC Name | 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
|---|
| SMILES | CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O |
|---|
| InChI | InChI=1S/C29H27F3N6O/c1-3-6-20-17-22-18-33-28(34-23-9-11-24(12-10-23)37-15-13-36(2)14-16-37)35-26(22)38(27(20)39)19-21-7-4-5-8-25(21)29(30,31)32/h4-5,7-12,17-18H,13-16,19H2,1-2H3,(H,33,34,35) |
|---|
| InChIKey | RBDJEIHDXYFUDB-UHFFFAOYSA-N |
|---|
| XLogP | 4.73 |
|---|
| TPSA | 66.29 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 532.57 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54675749) is 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RBDJEIHDXYFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-3-6-20-17-22-18-33-28(34-23-9-11-24(12-10-23)37-15-13-36(2)14-16-37)35-26(22)38(27(20)39)19-21-7-4-5-8-25(21)29(30,31)32/h4-5,7-12,17-18H,13-16,19H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 532.57 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54675749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).