About N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine
N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine (PubChem CID 15949887) has the molecular formula C29H29ClN8O
and a molecular weight of 541.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine.
Molecular Properties
| Compound Name | N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine |
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| PubChem CID | 15949887 |
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| Molecular Formula | C29H29ClN8O |
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| Molecular Weight | 541.06 g/mol |
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| Exact Mass | 540.22 |
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| IUPAC Name | N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine |
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| SMILES | Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1 |
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| InChI | InChI=1S/C29H29ClN8O/c1-20-5-4-6-22(30)28(20)36-29-34-23-7-2-3-8-24(23)38(29)27-17-26(32-19-33-27)35-25-10-9-21(18-31-25)11-12-37-13-15-39-16-14-37/h2-10,17-19H,11-16H2,1H3,(H,34,36)(H,31,32,33,35) |
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| InChIKey | QKOSSPWEUIPRQF-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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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 | 8 |
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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 | 541.06 |
| LogP ≤ 5 | 5.53 |
| 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-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine (CID 15949887) is N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine is Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
The InChIKey is QKOSSPWEUIPRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O/c1-20-5-4-6-22(30)28(20)36-29-34-23-7-2-3-8-24(23)38(29)27-17-26(32-19-33-27)35-25-10-9-21(18-31-25)11-12-37-13-15-39-16-14-37/h2-10,17-19H,11-16H2,1H3,(H,34,36)(H,31,32,33,35).
What are the key properties of N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine?
N-(2-chloro-6-methylphenyl)-1-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine has a molecular weight of 541.06 g/mol, XLogP of 5.53, 8 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-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 15949887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).