About N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 141489625) has the molecular formula C29H34N10O2
and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 141489625 |
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| Molecular Formula | C29H34N10O2 |
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| Molecular Weight | 554.66 g/mol |
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| Exact Mass | 554.29 |
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| IUPAC Name | N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCC(N(C)C)CC1 |
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| InChI | InChI=1S/C29H34N10O2/c1-5-28(40)34-22-18-23(26(41-4)19-25(22)38-16-11-20(12-17-38)37(2)3)35-29-30-13-10-27(36-29)33-21-8-6-7-9-24(21)39-31-14-15-32-39/h5-10,13-15,18-20H,1,11-12,16-17H2,2-4H3,(H,34,40)(H2,30,33,35,36) |
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| InChIKey | PXRRARLWTJBHIA-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 125.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.66 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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 N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 141489625) is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCC(N(C)C)CC1.
What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PXRRARLWTJBHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10O2/c1-5-28(40)34-22-18-23(26(41-4)19-25(22)38-16-11-20(12-17-38)37(2)3)35-29-30-13-10-27(36-29)33-21-8-6-7-9-24(21)39-31-14-15-32-39/h5-10,13-15,18-20H,1,11-12,16-17H2,2-4H3,(H,34,40)(H2,30,33,35,36).
What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 554.66 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141489625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).