About 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 170547509) has the molecular formula C29H30N8O2
and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine |
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| PubChem CID | 170547509 |
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| Molecular Formula | C29H30N8O2 |
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| Molecular Weight | 522.61 g/mol |
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| Exact Mass | 522.25 |
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| IUPAC Name | 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine |
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| SMILES | COc1cnc(-c2cccc(C3CC3)c2)nc1Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 |
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| InChI | InChI=1S/C29H30N8O2/c1-38-25-16-30-27(21-4-2-3-20(14-21)19-6-7-19)35-28(25)34-24-15-31-36-26(24)29-32-22-8-5-18(13-23(22)33-29)17-37-9-11-39-12-10-37/h2-5,8,13-16,19H,6-7,9-12,17H2,1H3,(H,31,36)(H,32,33)(H,30,34,35) |
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| InChIKey | OMUPHAJKCODKGL-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 116.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 | 522.61 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (CID 170547509) is 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is COc1cnc(-c2cccc(C3CC3)c2)nc1Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The InChIKey is OMUPHAJKCODKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-38-25-16-30-27(21-4-2-3-20(14-21)19-6-7-19)35-28(25)34-24-15-31-36-26(24)29-32-22-8-5-18(13-23(22)33-29)17-37-9-11-39-12-10-37/h2-5,8,13-16,19H,6-7,9-12,17H2,1H3,(H,31,36)(H,32,33)(H,30,34,35).
What are the key properties of 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 522.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 170547509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).