About 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58054909) has the molecular formula C27H33N5O
and a molecular weight of 443.60 g/mol. Its IUPAC name is 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
Molecular Properties
| Compound Name | 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide |
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| PubChem CID | 58054909 |
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| Molecular Formula | C27H33N5O |
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| Molecular Weight | 443.60 g/mol |
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| Exact Mass | 443.27 |
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| IUPAC Name | 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide |
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| SMILES | NC(=O)C1C2CCC(C2)C1Nc1nc(Cc2ccc(N3CCCCC3)cc2)nc2c1C=CC2 |
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| InChI | InChI=1S/C27H33N5O/c28-26(33)24-18-9-10-19(16-18)25(24)31-27-21-5-4-6-22(21)29-23(30-27)15-17-7-11-20(12-8-17)32-13-2-1-3-14-32/h4-5,7-8,11-12,18-19,24-25H,1-3,6,9-10,13-16H2,(H2,28,33)(H,29,30,31) |
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| InChIKey | DAYLVPNDYPUEIH-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 84.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.60 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 58054909) is 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)C1C2CCC(C2)C1Nc1nc(Cc2ccc(N3CCCCC3)cc2)nc2c1C=CC2.
What is the InChIKey of 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DAYLVPNDYPUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c28-26(33)24-18-9-10-19(16-18)25(24)31-27-21-5-4-6-22(21)29-23(30-27)15-17-7-11-20(12-8-17)32-13-2-1-3-14-32/h4-5,7-8,11-12,18-19,24-25H,1-3,6,9-10,13-16H2,(H2,28,33)(H,29,30,31).
What are the key properties of 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-piperidin-1-ylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58054909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).