About 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445155) has the molecular formula C26H38ClFN6O3
and a molecular weight of 537.08 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
Molecular Properties
| Compound Name | 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one |
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| PubChem CID | 18445155 |
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| Molecular Formula | C26H38ClFN6O3 |
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| Molecular Weight | 537.08 g/mol |
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| Exact Mass | 536.27 |
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| IUPAC Name | 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one |
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| SMILES | CCN1C(=O)N(c2c(F)c(O)cc(OC)c2Cl)Cc2cnc(NCCCCCN(C(C)C)C(C)C)nc21 |
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| InChI | InChI=1S/C26H38ClFN6O3/c1-7-32-24-18(15-34(26(32)36)23-21(27)20(37-6)13-19(35)22(23)28)14-30-25(31-24)29-11-9-8-10-12-33(16(2)3)17(4)5/h13-14,16-17,35H,7-12,15H2,1-6H3,(H,29,30,31) |
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| InChIKey | SNKHPSFIXQWORB-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 94.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.08 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445155) is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1C(=O)N(c2c(F)c(O)cc(OC)c2Cl)Cc2cnc(NCCCCCN(C(C)C)C(C)C)nc21.
What is the InChIKey of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SNKHPSFIXQWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClFN6O3/c1-7-32-24-18(15-34(26(32)36)23-21(27)20(37-6)13-19(35)22(23)28)14-30-25(31-24)29-11-9-8-10-12-33(16(2)3)17(4)5/h13-14,16-17,35H,7-12,15H2,1-6H3,(H,29,30,31).
What are the key properties of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 537.08 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).