About N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine
N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine (PubChem CID 25110690) has the molecular formula C28H27ClN8O
and a molecular weight of 527.03 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine.
Molecular Properties
| Compound Name | N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine |
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| PubChem CID | 25110690 |
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| Molecular Formula | C28H27ClN8O |
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| Molecular Weight | 527.03 g/mol |
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| Exact Mass | 526.20 |
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| IUPAC Name | N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine |
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| SMILES | Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2cc(CN3CCOCC3)ccn2)ncn1 |
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| InChI | InChI=1S/C28H27ClN8O/c1-19-5-4-6-21(29)27(19)35-28-33-22-7-2-3-8-23(22)37(28)26-16-25(31-18-32-26)34-24-15-20(9-10-30-24)17-36-11-13-38-14-12-36/h2-10,15-16,18H,11-14,17H2,1H3,(H,33,35)(H,30,31,32,34) |
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| InChIKey | KNPRFHFPAKZBIG-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 93.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.03 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine (CID 25110690) is N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine is Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2cc(CN3CCOCC3)ccn2)ncn1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
The InChIKey is KNPRFHFPAKZBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O/c1-19-5-4-6-21(29)27(19)35-28-33-22-7-2-3-8-23(22)37(28)26-16-25(31-18-32-26)34-24-15-20(9-10-30-24)17-36-11-13-38-14-12-36/h2-10,15-16,18H,11-14,17H2,1H3,(H,33,35)(H,30,31,32,34).
What are the key properties of N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine has a molecular weight of 527.03 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-1-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 25110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).