About N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318620) has the molecular formula C26H23ClN8O2
and a molecular weight of 514.98 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine |
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| PubChem CID | 167318620 |
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| Molecular Formula | C26H23ClN8O2 |
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| Molecular Weight | 514.98 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine |
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| SMILES | Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC7(CCOC7)C6)nc45)cc3Cl)ccc21 |
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| InChI | InChI=1S/C26H23ClN8O2/c1-34-15-31-19-9-17(3-4-21(19)34)37-22-5-2-16(8-18(22)27)32-24-23-20(29-14-30-24)10-28-25(33-23)35-11-26(12-35)6-7-36-13-26/h2-5,8-10,14-15H,6-7,11-13H2,1H3,(H,29,30,32) |
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| InChIKey | DZXURTBJIYTMOV-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 103.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.98 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 167318620) is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC7(CCOC7)C6)nc45)cc3Cl)ccc21.
What is the InChIKey of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is DZXURTBJIYTMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O2/c1-34-15-31-19-9-17(3-4-21(19)34)37-22-5-2-16(8-18(22)27)32-24-23-20(29-14-30-24)10-28-25(33-23)35-11-26(12-35)6-7-36-13-26/h2-5,8-10,14-15H,6-7,11-13H2,1H3,(H,29,30,32).
What are the key properties of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 514.98 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).