About [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone
[5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone (PubChem CID 68860612) has the molecular formula C26H29N7O2S
and a molecular weight of 503.63 g/mol. Its IUPAC name is [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 68860612 |
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| Molecular Formula | C26H29N7O2S |
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| Molecular Weight | 503.63 g/mol |
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| Exact Mass | 503.21 |
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| IUPAC Name | [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone |
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| SMILES | CN1CCN(c2ccc(Nc3nc(-c4ccc(C(=O)N5CCOCC5)s4)c4cc[nH]c4n3)cc2)CC1 |
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| InChI | InChI=1S/C26H29N7O2S/c1-31-10-12-32(13-11-31)19-4-2-18(3-5-19)28-26-29-23(20-8-9-27-24(20)30-26)21-6-7-22(36-21)25(34)33-14-16-35-17-15-33/h2-9H,10-17H2,1H3,(H2,27,28,29,30) |
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| InChIKey | NSZWJXKIRPOGPC-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 89.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.63 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone (CID 68860612) is [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone is CN1CCN(c2ccc(Nc3nc(-c4ccc(C(=O)N5CCOCC5)s4)c4cc[nH]c4n3)cc2)CC1.
What is the InChIKey of [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone?
The InChIKey is NSZWJXKIRPOGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-31-10-12-32(13-11-31)19-4-2-18(3-5-19)28-26-29-23(20-8-9-27-24(20)30-26)21-6-7-22(36-21)25(34)33-14-16-35-17-15-33/h2-9H,10-17H2,1H3,(H2,27,28,29,30).
What are the key properties of [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone?
[5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone has a molecular weight of 503.63 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 68860612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).