About (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 177107885) has the molecular formula C30H34FN7O2
and a molecular weight of 543.65 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
Molecular Properties
| Compound Name | (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone |
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| PubChem CID | 177107885 |
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| Molecular Formula | C30H34FN7O2 |
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| Molecular Weight | 543.65 g/mol |
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| Exact Mass | 543.28 |
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| IUPAC Name | (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone |
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| SMILES | CN1CCN(c2ccc(Nc3nc(NCC4CCOCC4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1 |
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| InChI | InChI=1S/C30H34FN7O2/c1-37-12-14-38(15-13-37)24-8-6-23(7-9-24)34-30-35-28(32-18-20-10-16-40-17-11-20)26-25(19-33-29(26)36-30)27(39)21-2-4-22(31)5-3-21/h2-9,19-20H,10-18H2,1H3,(H3,32,33,34,35,36) |
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| InChIKey | HCRVNSHOHZXONY-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 98.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.65 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 3 |
| 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 (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 177107885) is (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN1CCN(c2ccc(Nc3nc(NCC4CCOCC4)c4c(C(=O)c5ccc(F)cc5)c[nH]c4n3)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is HCRVNSHOHZXONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-37-12-14-38(15-13-37)24-8-6-23(7-9-24)34-30-35-28(32-18-20-10-16-40-17-11-20)26-25(19-33-29(26)36-30)27(39)21-2-4-22(31)5-3-21/h2-9,19-20H,10-18H2,1H3,(H3,32,33,34,35,36).
What are the key properties of (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 543.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 177107885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).