About N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155415568) has the molecular formula C30H32N8O2
and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
|---|
| PubChem CID | 155415568 |
|---|
| Molecular Formula | C30H32N8O2 |
|---|
| Molecular Weight | 536.64 g/mol |
|---|
| Exact Mass | 536.26 |
|---|
| IUPAC Name | N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(OC)nc1 |
|---|
| InChI | InChI=1S/C30H32N8O2/c1-4-27(39)34-25-7-5-6-8-26(25)35-29-24(21-9-14-28(40-3)31-19-21)20-32-30(36-29)33-22-10-12-23(13-11-22)38-17-15-37(2)16-18-38/h4-14,19-20H,1,15-18H2,2-3H3,(H,34,39)(H2,32,33,35,36) |
|---|
| InChIKey | WAEYWKWSXPSJHE-UHFFFAOYSA-N |
|---|
| XLogP | 4.91 |
|---|
| TPSA | 107.54 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 536.64 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]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-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155415568) is N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(OC)nc1.
What is the InChIKey of N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is WAEYWKWSXPSJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-4-27(39)34-25-7-5-6-8-26(25)35-29-24(21-9-14-28(40-3)31-19-21)20-32-30(36-29)33-22-10-12-23(13-11-22)38-17-15-37(2)16-18-38/h4-14,19-20H,1,15-18H2,2-3H3,(H,34,39)(H2,32,33,35,36).
What are the key properties of N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 536.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(6-methoxy-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155415568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).