About N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (PubChem CID 71603179) has the molecular formula C27H34ClN7O2
and a molecular weight of 524.07 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide.
Molecular Properties
| Compound Name | N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide |
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| PubChem CID | 71603179 |
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| Molecular Formula | C27H34ClN7O2 |
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| Molecular Weight | 524.07 g/mol |
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| Exact Mass | 523.25 |
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| IUPAC Name | N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide |
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| SMILES | COc1ccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)nc1 |
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| InChI | InChI=1S/C27H34ClN7O2/c1-19-25(28)27(34-26(32-19)22-11-10-21(37-2)17-30-22)31-18-23(20-7-4-3-5-8-20)33-24(36)9-6-14-35-15-12-29-13-16-35/h3-5,7-8,10-11,17,23,29H,6,9,12-16,18H2,1-2H3,(H,33,36)(H,31,32,34)/t23-/m0/s1 |
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| InChIKey | XCAJLUVLKKMRAC-QHCPKHFHSA-N |
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| XLogP | 3.46 |
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| TPSA | 104.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.07 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (CID 71603179) is N-[(1R)-2-[[5-chloro-2-(5-methoxy-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-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The canonical SMILES for N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide is COc1ccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)nc1.
What is the InChIKey of N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The InChIKey is XCAJLUVLKKMRAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34ClN7O2/c1-19-25(28)27(34-26(32-19)22-11-10-21(37-2)17-30-22)31-18-23(20-7-4-3-5-8-20)33-24(36)9-6-14-35-15-12-29-13-16-35/h3-5,7-8,10-11,17,23,29H,6,9,12-16,18H2,1-2H3,(H,33,36)(H,31,32,34)/t23-/m0/s1.
What are the key properties of N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide has a molecular weight of 524.07 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide is sourced from PubChem (CID 71603179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).