About (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
(E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 134139534) has the molecular formula C28H30N8O
and a molecular weight of 494.60 g/mol. Its IUPAC name is (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
Molecular Properties
| Compound Name | (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide |
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| PubChem CID | 134139534 |
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| Molecular Formula | C28H30N8O |
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| Molecular Weight | 494.60 g/mol |
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| Exact Mass | 494.25 |
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| IUPAC Name | (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide |
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| SMILES | CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(Cc5ccccn5)cc4)ncnc3cn2)CC1 |
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| InChI | InChI=1S/C28H30N8O/c1-35-13-15-36(16-14-35)12-4-6-27(37)34-26-18-24-25(19-30-26)31-20-32-28(24)33-22-9-7-21(8-10-22)17-23-5-2-3-11-29-23/h2-11,18-20H,12-17H2,1H3,(H,30,34,37)(H,31,32,33)/b6-4+ |
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| InChIKey | NBXCNCMWLZADMG-GQCTYLIASA-N |
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| XLogP | 3.50 |
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| TPSA | 99.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.60 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 134139534) is (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(Cc5ccccn5)cc4)ncnc3cn2)CC1.
What is the InChIKey of (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The InChIKey is NBXCNCMWLZADMG-GQCTYLIASA-N. The full InChI is InChI=1S/C28H30N8O/c1-35-13-15-36(16-14-35)12-4-6-27(37)34-26-18-24-25(19-30-26)31-20-32-28(24)33-22-9-7-21(8-10-22)17-23-5-2-3-11-29-23/h2-11,18-20H,12-17H2,1H3,(H,30,34,37)(H,31,32,33)/b6-4+.
What are the key properties of (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
(E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 494.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is sourced from PubChem (CID 134139534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).