About 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 160642561) has the molecular formula C32H31N5O
and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.
Molecular Properties
| Compound Name | 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine |
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| PubChem CID | 160642561 |
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| Molecular Formula | C32H31N5O |
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| Molecular Weight | 501.63 g/mol |
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| Exact Mass | 501.25 |
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| IUPAC Name | 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine |
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| SMILES | C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc(C)c(OC)c5)c(C)[nH]4)CC3)C2)cc1 |
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| InChI | InChI=1S/C32H31N5O/c1-5-22-7-10-23(11-8-22)26-16-27-28(17-26)33-19-34-32(27)37-14-12-24(13-15-37)31-35-21(3)30(36-31)25-9-6-20(2)29(18-25)38-4/h1,6-11,16,18-19,24H,12-15,17H2,2-4H3,(H,35,36) |
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| InChIKey | XLDNSBXQGQOQRH-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 66.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 501.63 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The IUPAC name of 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (CID 160642561) is 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The canonical SMILES for 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc(C)c(OC)c5)c(C)[nH]4)CC3)C2)cc1.
What is the InChIKey of 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The InChIKey is XLDNSBXQGQOQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c1-5-22-7-10-23(11-8-22)26-16-27-28(17-26)33-19-34-32(27)37-14-12-24(13-15-37)31-35-21(3)30(36-31)25-9-6-20(2)29(18-25)38-4/h1,6-11,16,18-19,24H,12-15,17H2,2-4H3,(H,35,36).
What are the key properties of 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 501.63 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 160642561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).