About [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone
[4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 152892120) has the molecular formula C36H50N10O
and a molecular weight of 638.87 g/mol. Its IUPAC name is [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone |
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| PubChem CID | 152892120 |
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| Molecular Formula | C36H50N10O |
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| Molecular Weight | 638.87 g/mol |
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| Exact Mass | 638.42 |
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| IUPAC Name | [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone |
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| SMILES | CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1 |
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| InChI | InChI=1S/C36H50N10O/c1-4-41-19-21-42(22-20-41)17-10-18-46-28-38-32-33(44-23-25-45(26-24-44)35(47)30-11-8-7-9-12-30)39-36(40-34(32)46)37-27-29-13-15-31(16-14-29)43(5-2)6-3/h7-9,11-16,28H,4-6,10,17-27H2,1-3H3,(H,37,39,40) |
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| InChIKey | UDQOHXFSIJIQPF-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 88.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 638.87 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone (CID 152892120) is [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone is CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1.
What is the InChIKey of [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is UDQOHXFSIJIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N10O/c1-4-41-19-21-42(22-20-41)17-10-18-46-28-38-32-33(44-23-25-45(26-24-44)35(47)30-11-8-7-9-12-30)39-36(40-34(32)46)37-27-29-13-15-31(16-14-29)43(5-2)6-3/h7-9,11-16,28H,4-6,10,17-27H2,1-3H3,(H,37,39,40).
What are the key properties of [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone?
[4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 638.87 g/mol, XLogP of 4.27, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 152892120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).