About 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 70226951) has the molecular formula C30H32N8O
and a molecular weight of 520.64 g/mol. Its IUPAC name is 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine |
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| PubChem CID | 70226951 |
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| Molecular Formula | C30H32N8O |
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| Molecular Weight | 520.64 g/mol |
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| Exact Mass | 520.27 |
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| IUPAC Name | 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine |
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| SMILES | Cc1cn(CN2CCN(C)CC2)c(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)n1 |
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| InChI | InChI=1S/C30H32N8O/c1-22-18-38(21-37-14-12-36(2)13-15-37)30(34-22)27-16-26-28(17-31-27)32-20-33-29(26)35-24-8-10-25(11-9-24)39-19-23-6-4-3-5-7-23/h3-11,16-18,20H,12-15,19,21H2,1-2H3,(H,32,33,35) |
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| InChIKey | QCRBNCMFTMYQGS-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 84.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.64 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (CID 70226951) is 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is Cc1cn(CN2CCN(C)CC2)c(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)n1.
What is the InChIKey of 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is QCRBNCMFTMYQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O/c1-22-18-38(21-37-14-12-36(2)13-15-37)30(34-22)27-16-26-28(17-31-27)32-20-33-29(26)35-24-8-10-25(11-9-24)39-19-23-6-4-3-5-7-23/h3-11,16-18,20H,12-15,19,21H2,1-2H3,(H,32,33,35).
What are the key properties of 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 520.64 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-1-[(4-methylpiperazin-1-yl)methyl]imidazol-2-yl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70226951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).