About N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide
N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide (PubChem CID 121405103) has the molecular formula C33H33N7O2
and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide |
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| PubChem CID | 121405103 |
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| Molecular Formula | C33H33N7O2 |
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| Molecular Weight | 559.67 g/mol |
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| Exact Mass | 559.27 |
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| IUPAC Name | N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide |
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| SMILES | CN(c1ncc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cn1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 |
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| InChI | InChI=1S/C33H33N7O2/c1-39(26-13-15-40(16-14-26)31(41)18-24-19-35-29-10-6-5-9-27(24)29)33-36-20-25(21-37-33)32(42)38-30-17-23(11-12-28(30)34)22-7-3-2-4-8-22/h2-12,17,19-21,26,35H,13-16,18,34H2,1H3,(H,38,42) |
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| InChIKey | QTGOHAXPKMWFGL-UHFFFAOYSA-N |
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| XLogP | 5.13 |
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| TPSA | 120.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.67 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 3 |
| 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]-methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide (CID 121405103) is N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]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]-methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide is CN(c1ncc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cn1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide?
The InChIKey is QTGOHAXPKMWFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-39(26-13-15-40(16-14-26)31(41)18-24-19-35-29-10-6-5-9-27(24)29)33-36-20-25(21-37-33)32(42)38-30-17-23(11-12-28(30)34)22-7-3-2-4-8-22/h2-12,17,19-21,26,35H,13-16,18,34H2,1H3,(H,38,42).
What are the key properties of N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide?
N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 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]-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).