About N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (PubChem CID 71603177) has the molecular formula C26H31Cl2N7O
and a molecular weight of 528.49 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide.
Molecular Properties
| Compound Name | N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide |
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| PubChem CID | 71603177 |
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| Molecular Formula | C26H31Cl2N7O |
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| Molecular Weight | 528.49 g/mol |
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| Exact Mass | 527.20 |
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| IUPAC Name | N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide |
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| SMILES | Cc1nc(-c2cccc(Cl)n2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl |
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| InChI | InChI=1S/C26H31Cl2N7O/c1-18-24(28)26(34-25(31-18)20-9-5-10-22(27)32-20)30-17-21(19-7-3-2-4-8-19)33-23(36)11-6-14-35-15-12-29-13-16-35/h2-5,7-10,21,29H,6,11-17H2,1H3,(H,33,36)(H,30,31,34)/t21-/m0/s1 |
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| InChIKey | QWODNELMNXBHBK-NRFANRHFSA-N |
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| XLogP | 4.11 |
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| TPSA | 95.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 528.49 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The IUPAC name of N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (CID 71603177) is N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide.
What is the SMILES notation for N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The canonical SMILES for N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide is Cc1nc(-c2cccc(Cl)n2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl.
What is the InChIKey of N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The InChIKey is QWODNELMNXBHBK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31Cl2N7O/c1-18-24(28)26(34-25(31-18)20-9-5-10-22(27)32-20)30-17-21(19-7-3-2-4-8-19)33-23(36)11-6-14-35-15-12-29-13-16-35/h2-5,7-10,21,29H,6,11-17H2,1H3,(H,33,36)(H,30,31,34)/t21-/m0/s1.
What are the key properties of N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide has a molecular weight of 528.49 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[5-chloro-2-(6-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide is sourced from PubChem (CID 71603177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).