About N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 155525025) has the molecular formula C30H36N8O4
and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide |
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| PubChem CID | 155525025 |
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| Molecular Formula | C30H36N8O4 |
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| Molecular Weight | 572.67 g/mol |
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| Exact Mass | 572.29 |
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| IUPAC Name | N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide |
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| SMILES | O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1 |
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| InChI | InChI=1S/C30H36N8O4/c39-28(37-17-21-42-22-18-37)23-1-3-25(4-2-23)33-30(40)38-13-11-36(12-14-38)27-9-10-31-29(34-27)32-24-5-7-26(8-6-24)35-15-19-41-20-16-35/h1-10H,11-22H2,(H,33,40)(H,31,32,34) |
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| InChIKey | XARIXNFKQYBHQV-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 115.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.67 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 155525025) is N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is XARIXNFKQYBHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c39-28(37-17-21-42-22-18-37)23-1-3-25(4-2-23)33-30(40)38-13-11-36(12-14-38)27-9-10-31-29(34-27)32-24-5-7-26(8-6-24)35-15-19-41-20-16-35/h1-10H,11-22H2,(H,33,40)(H,31,32,34).
What are the key properties of N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholine-4-carbonyl)phenyl]-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155525025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).