About N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121341041) has the molecular formula C25H29N7O3S
and a molecular weight of 507.62 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide |
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| PubChem CID | 121341041 |
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| Molecular Formula | C25H29N7O3S |
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| Molecular Weight | 507.62 g/mol |
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| Exact Mass | 507.21 |
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| IUPAC Name | N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide |
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| SMILES | Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(C(=O)N3CCOCC3)CC2)nc1 |
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| InChI | InChI=1S/C25H29N7O3S/c26-20-4-3-17(22-2-1-13-36-22)14-21(20)30-23(33)18-15-27-24(28-16-18)29-19-5-7-31(8-6-19)25(34)32-9-11-35-12-10-32/h1-4,13-16,19H,5-12,26H2,(H,30,33)(H,27,28,29) |
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| InChIKey | PWSVAZFLMDNRFH-UHFFFAOYSA-N |
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| XLogP | 3.37 |
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| TPSA | 125.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.62 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121341041) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(C(=O)N3CCOCC3)CC2)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is PWSVAZFLMDNRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c26-20-4-3-17(22-2-1-13-36-22)14-21(20)30-23(33)18-15-27-24(28-16-18)29-19-5-7-31(8-6-19)25(34)32-9-11-35-12-10-32/h1-4,13-16,19H,5-12,26H2,(H,30,33)(H,27,28,29).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121341041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).