About N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121405093) has the molecular formula C32H31N7O2
and a molecular weight of 545.65 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide |
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| PubChem CID | 121405093 |
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| Molecular Formula | C32H31N7O2 |
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| Molecular Weight | 545.65 g/mol |
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| Exact Mass | 545.25 |
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| IUPAC Name | N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide |
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| SMILES | Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(NC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1 |
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| InChI | InChI=1S/C32H31N7O2/c33-27-11-10-22(21-6-2-1-3-7-21)16-29(27)38-31(41)24-19-35-32(36-20-24)37-25-12-14-39(15-13-25)30(40)17-23-18-34-28-9-5-4-8-26(23)28/h1-11,16,18-20,25,34H,12-15,17,33H2,(H,38,41)(H,35,36,37) |
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| InChIKey | IHNKAMUEKMTRDS-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 129.03 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.65 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121405093) is N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(NC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is IHNKAMUEKMTRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2/c33-27-11-10-22(21-6-2-1-3-7-21)16-29(27)38-31(41)24-19-35-32(36-20-24)37-25-12-14-39(15-13-25)30(40)17-23-18-34-28-9-5-4-8-26(23)28/h1-11,16,18-20,25,34H,12-15,17,33H2,(H,38,41)(H,35,36,37).
What are the key properties of N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).