About N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318645) has the molecular formula C27H28N8O3S
and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine |
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| PubChem CID | 167318645 |
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| Molecular Formula | C27H28N8O3S |
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| Molecular Weight | 544.64 g/mol |
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| Exact Mass | 544.20 |
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| IUPAC Name | N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine |
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| SMILES | Cc1cc(Nc2ncnc3cnc(N4CCC(S(C)(=O)=O)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C |
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| InChI | InChI=1S/C27H28N8O3S/c1-17-12-18(4-7-24(17)38-19-5-6-23-21(13-19)31-16-34(23)2)32-26-25-22(29-15-30-26)14-28-27(33-25)35-10-8-20(9-11-35)39(3,36)37/h4-7,12-16,20H,8-11H2,1-3H3,(H,29,30,32) |
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| InChIKey | ZBGXRJFFUFFWGD-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 128.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.64 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 167318645) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCC(S(C)(=O)=O)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is ZBGXRJFFUFFWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3S/c1-17-12-18(4-7-24(17)38-19-5-6-23-21(13-19)31-16-34(23)2)32-26-25-22(29-15-30-26)14-28-27(33-25)35-10-8-20(9-11-35)39(3,36)37/h4-7,12-16,20H,8-11H2,1-3H3,(H,29,30,32).
What are the key properties of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 544.64 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methylsulfonylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).