About [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 42629406) has the molecular formula C28H40N7O7P
and a molecular weight of 617.64 g/mol. Its IUPAC name is [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.
Molecular Properties
| Compound Name | [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid |
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| PubChem CID | 42629406 |
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| Molecular Formula | C28H40N7O7P |
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| Molecular Weight | 617.64 g/mol |
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| Exact Mass | 617.27 |
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| IUPAC Name | [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid |
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| SMILES | CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(N3CCN(C)CC3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/t23-/m0/s1 |
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| InChIKey | ZJTCYSPTLFEVPH-QHCPKHFHSA-N |
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| XLogP | 1.25 |
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| TPSA | 168.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 617.64 |
| LogP ≤ 5 | 1.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?
The IUPAC name of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (CID 42629406) is [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?
The canonical SMILES for [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(N3CCN(C)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?
The InChIKey is ZJTCYSPTLFEVPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/t23-/m0/s1.
What are the key properties of [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 617.64 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 42629406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).