About 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (PubChem CID 10003594) has the molecular formula C27H36N6
and a molecular weight of 444.63 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.
Molecular Properties
| Compound Name | 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile |
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| PubChem CID | 10003594 |
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| Molecular Formula | C27H36N6 |
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| Molecular Weight | 444.63 g/mol |
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| Exact Mass | 444.30 |
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| IUPAC Name | 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile |
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| SMILES | CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1 |
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| InChI | InChI=1S/C27H36N6/c1-22(2)32-17-15-31(16-18-32)14-6-7-23-8-10-24(11-9-23)20-33(21-27(3,4)5)26-12-13-29-25(19-28)30-26/h8-13,22H,14-18,20-21H2,1-5H3 |
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| InChIKey | QLDSKZZPAMCGOO-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 59.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 444.63 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (CID 10003594) is 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1.
What is the InChIKey of 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The InChIKey is QLDSKZZPAMCGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6/c1-22(2)32-17-15-31(16-18-32)14-6-7-23-8-10-24(11-9-23)20-33(21-27(3,4)5)26-12-13-29-25(19-28)30-26/h8-13,22H,14-18,20-21H2,1-5H3.
What are the key properties of 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile has a molecular weight of 444.63 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10003594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).