About N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide (PubChem CID 71602527) has the molecular formula C28H27Cl2N5O
and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide.
Molecular Properties
| Compound Name | N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide |
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| PubChem CID | 71602527 |
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| Molecular Formula | C28H27Cl2N5O |
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| Molecular Weight | 520.46 g/mol |
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| Exact Mass | 519.16 |
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| IUPAC Name | N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide |
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| SMILES | Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCc2ccccc2)c2ccccc2)c1Cl |
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| InChI | InChI=1S/C28H27Cl2N5O/c1-19-26(30)28(35-27(33-19)23-16-15-22(29)17-31-23)32-18-24(21-12-6-3-7-13-21)34-25(36)14-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-13,15-17,24H,8,11,14,18H2,1H3,(H,34,36)(H,32,33,35)/t24-/m0/s1 |
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| InChIKey | QZLKLWALIASERX-DEOSSOPVSA-N |
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| XLogP | 6.45 |
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| TPSA | 79.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.46 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide?
The IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide (CID 71602527) is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide.
What is the SMILES notation for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide?
The canonical SMILES for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCc2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide?
The InChIKey is QZLKLWALIASERX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27Cl2N5O/c1-19-26(30)28(35-27(33-19)23-16-15-22(29)17-31-23)32-18-24(21-12-6-3-7-13-21)34-25(36)14-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-13,15-17,24H,8,11,14,18H2,1H3,(H,34,36)(H,32,33,35)/t24-/m0/s1.
What are the key properties of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide?
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide has a molecular weight of 520.46 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-phenylbutanamide is sourced from PubChem (CID 71602527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).