About benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 16757073) has the molecular formula C30H44N10O6
and a molecular weight of 640.75 g/mol. Its IUPAC name is benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate |
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| PubChem CID | 16757073 |
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| Molecular Formula | C30H44N10O6 |
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| Molecular Weight | 640.75 g/mol |
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| Exact Mass | 640.34 |
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| IUPAC Name | benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate |
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| SMILES | O=C(OCc1ccccc1)N1CCN(c2nc(N(CCO)CCO)nc3c(N4CCNCC4)nc(N(CCO)CCO)nc23)CC1 |
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| InChI | InChI=1S/C30H44N10O6/c41-18-14-38(15-19-42)28-33-25-24(26(34-28)36-8-6-31-7-9-36)32-29(39(16-20-43)17-21-44)35-27(25)37-10-12-40(13-11-37)30(45)46-22-23-4-2-1-3-5-23/h1-5,31,41-44H,6-22H2 |
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| InChIKey | DGJUIQONQJDIIP-UHFFFAOYSA-N |
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| XLogP | -1.13 |
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| TPSA | 187.01 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.75 |
| LogP ≤ 5 | -1.13 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 15 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 16757073) is benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nc(N(CCO)CCO)nc3c(N4CCNCC4)nc(N(CCO)CCO)nc23)CC1.
What is the InChIKey of benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DGJUIQONQJDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N10O6/c41-18-14-38(15-19-42)28-33-25-24(26(34-28)36-8-6-31-7-9-36)32-29(39(16-20-43)17-21-44)35-27(25)37-10-12-40(13-11-37)30(45)46-22-23-4-2-1-3-5-23/h1-5,31,41-44H,6-22H2.
What are the key properties of benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 640.75 g/mol, XLogP of -1.13, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2,6-bis[bis(2-hydroxyethyl)amino]-8-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 16757073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).