About N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide (PubChem CID 71602588) has the molecular formula C27H25Cl2N5O
and a molecular weight of 506.44 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide.
Molecular Properties
| Compound Name | N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide |
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| PubChem CID | 71602588 |
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| Molecular Formula | C27H25Cl2N5O |
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| Molecular Weight | 506.44 g/mol |
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| Exact Mass | 505.14 |
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| IUPAC Name | N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide |
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| SMILES | Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCc2ccccc2)c2ccccc2)c1Cl |
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| InChI | InChI=1S/C27H25Cl2N5O/c1-18-25(29)27(34-26(32-18)22-14-13-21(28)16-30-22)31-17-23(20-10-6-3-7-11-20)33-24(35)15-12-19-8-4-2-5-9-19/h2-11,13-14,16,23H,12,15,17H2,1H3,(H,33,35)(H,31,32,34)/t23-/m0/s1 |
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| InChIKey | IWPKHWAHQNLSRO-QHCPKHFHSA-N |
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| XLogP | 6.06 |
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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 | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.44 |
| LogP ≤ 5 | 6.06 |
| 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]-3-phenylpropanamide?
The IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide (CID 71602588) is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide?
The canonical SMILES for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCc2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide?
The InChIKey is IWPKHWAHQNLSRO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25Cl2N5O/c1-18-25(29)27(34-26(32-18)22-14-13-21(28)16-30-22)31-17-23(20-10-6-3-7-11-20)33-24(35)15-12-19-8-4-2-5-9-19/h2-11,13-14,16,23H,12,15,17H2,1H3,(H,33,35)(H,31,32,34)/t23-/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]-3-phenylpropanamide?
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-3-phenylpropanamide has a molecular weight of 506.44 g/mol, XLogP of 6.06, 9 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]-3-phenylpropanamide is sourced from PubChem (CID 71602588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).