About 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 155624497) has the molecular formula C27H33ClFN7O4
and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol.
Molecular Properties
| Compound Name | 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol |
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| PubChem CID | 155624497 |
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| Molecular Formula | C27H33ClFN7O4 |
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| Molecular Weight | 574.06 g/mol |
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| Exact Mass | 573.23 |
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| IUPAC Name | 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol |
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| SMILES | COc1cc(N2CC[C@@H](CN(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1 |
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| InChI | InChI=1S/C27H33ClFN7O4/c1-27(2,37)17-10-19(29)18(28)11-20(17)31-25-6-8-30-26(33-25)32-21-12-23(36(38)39)22(13-24(21)40-5)35-9-7-16(15-35)14-34(3)4/h6,8,10-13,16,37H,7,9,14-15H2,1-5H3,(H2,30,31,32,33)/t16-/m0/s1 |
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| InChIKey | NFDVAOZVOWZJOF-INIZCTEOSA-N |
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| XLogP | 5.29 |
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| TPSA | 128.92 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.06 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?
The IUPAC name of 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (CID 155624497) is 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2CC[C@@H](CN(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.
What is the InChIKey of 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?
The InChIKey is NFDVAOZVOWZJOF-INIZCTEOSA-N. The full InChI is InChI=1S/C27H33ClFN7O4/c1-27(2,37)17-10-19(29)18(28)11-20(17)31-25-6-8-30-26(33-25)32-21-12-23(36(38)39)22(13-24(21)40-5)35-9-7-16(15-35)14-34(3)4/h6,8,10-13,16,37H,7,9,14-15H2,1-5H3,(H2,30,31,32,33)/t16-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?
2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 574.06 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[2-[4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 155624497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).