About 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one
9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one (PubChem CID 167242681) has the molecular formula C30H41N7O2
and a molecular weight of 531.71 g/mol. Its IUPAC name is 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one.
Molecular Properties
| Compound Name | 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one |
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| PubChem CID | 167242681 |
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| Molecular Formula | C30H41N7O2 |
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| Molecular Weight | 531.71 g/mol |
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| Exact Mass | 531.33 |
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| IUPAC Name | 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one |
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| SMILES | C=CC(=O)N1CCN(C(CC(C)C)c2ccc([C@H](C)Nc3ncc4[nH]c(=O)n(C5CCCC5)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C30H41N7O2/c1-5-27(38)36-16-14-35(15-17-36)26(18-20(2)3)23-12-10-22(11-13-23)21(4)32-29-31-19-25-28(34-29)37(30(39)33-25)24-8-6-7-9-24/h5,10-13,19-21,24,26H,1,6-9,14-18H2,2-4H3,(H,33,39)(H,31,32,34)/t21-,26?/m0/s1 |
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| InChIKey | SFSKWNHUQQNMPC-GVNKFJBHSA-N |
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| XLogP | 4.83 |
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| TPSA | 99.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.71 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one?
The IUPAC name of 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one (CID 167242681) is 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one.
What is the SMILES notation for 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one?
The canonical SMILES for 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one is C=CC(=O)N1CCN(C(CC(C)C)c2ccc([C@H](C)Nc3ncc4[nH]c(=O)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one?
The InChIKey is SFSKWNHUQQNMPC-GVNKFJBHSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-5-27(38)36-16-14-35(15-17-36)26(18-20(2)3)23-12-10-22(11-13-23)21(4)32-29-31-19-25-28(34-29)37(30(39)33-25)24-8-6-7-9-24/h5,10-13,19-21,24,26H,1,6-9,14-18H2,2-4H3,(H,33,39)(H,31,32,34)/t21-,26?/m0/s1.
What are the key properties of 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one?
9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one has a molecular weight of 531.71 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one is sourced from PubChem (CID 167242681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).