About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 121280244) has the molecular formula C29H33N7O2
and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide |
|---|
| PubChem CID | 121280244 |
|---|
| Molecular Formula | C29H33N7O2 |
|---|
| Molecular Weight | 511.63 g/mol |
|---|
| Exact Mass | 511.27 |
|---|
| IUPAC Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCNC |
|---|
| InChI | InChI=1S/C29H33N7O2/c1-5-28(37)32-23-16-24(27(38-4)17-26(23)35(3)15-14-30-2)34-29-31-13-12-22(33-29)21-18-36(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19,30H,1,10-11,14-15H2,2-4H3,(H,32,37)(H,31,33,34) |
|---|
| InChIKey | KLFANBQCAOJEEQ-UHFFFAOYSA-N |
|---|
| XLogP | 4.97 |
|---|
| TPSA | 96.34 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.63 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide 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 N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (CID 121280244) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCNC.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?
The InChIKey is KLFANBQCAOJEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-5-28(37)32-23-16-24(27(38-4)17-26(23)35(3)15-14-30-2)34-29-31-13-12-22(33-29)21-18-36(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19,30H,1,10-11,14-15H2,2-4H3,(H,32,37)(H,31,33,34).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 511.63 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).