HVH
~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
Created: | 2018-12-20 |
Last modified: | 2019-02-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 66 |
Chiral Atom Count | 0 |
Bond Count | 70 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | ~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide |
Systematic Name (OpenEye OEToolkits) | ~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide |
Formula | C25 H34 N6 O |
Molecular Weight | 434.577 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1 |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCc2cc(ccc2C1)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5 |
Canonical SMILES | CACTVS | 3.385 | CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCc2cc(ccc2C1)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5 |
InChI | InChI | 1.03 | InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30) |
InChIKey | InChI | 1.03 | KKISLZKMBSCLSS-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 59225335 |