About [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 68749690) has the molecular formula C29H42N10O2
and a molecular weight of 562.72 g/mol. Its IUPAC name is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone |
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| PubChem CID | 68749690 |
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| Molecular Formula | C29H42N10O2 |
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| Molecular Weight | 562.72 g/mol |
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| Exact Mass | 562.35 |
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| IUPAC Name | [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone |
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| SMILES | COc1cc(N2CCN(C(=O)N3CCC(N(C)C)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1 |
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| InChI | InChI=1S/C29H42N10O2/c1-36(2)22-11-12-39(18-22)29(40)38-15-13-37(14-16-38)21-9-10-23(24(17-21)41-3)33-28-34-26-25(30-19-31-26)27(35-28)32-20-7-5-4-6-8-20/h9-10,17,19-20,22H,4-8,11-16,18H2,1-3H3,(H3,30,31,32,33,34,35) |
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| InChIKey | JQFWSTWWXWOITK-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 117.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.72 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 68749690) is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is COc1cc(N2CCN(C(=O)N3CCC(N(C)C)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is JQFWSTWWXWOITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N10O2/c1-36(2)22-11-12-39(18-22)29(40)38-15-13-37(14-16-38)21-9-10-23(24(17-21)41-3)33-28-34-26-25(30-19-31-26)27(35-28)32-20-7-5-4-6-8-20/h9-10,17,19-20,22H,4-8,11-16,18H2,1-3H3,(H3,30,31,32,33,34,35).
What are the key properties of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 562.72 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68749690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).