5N1
6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine
Created: | 2015-10-26 |
Last modified: | 2016-05-18 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 50 |
Chiral Atom Count | 1 |
Bond Count | 53 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine |
Systematic Name (OpenEye OEToolkits) | 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine |
Formula | C22 H21 N5 O2 |
Molecular Weight | 387.434 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4 |
SMILES | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4 |
Canonical SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4 |
Canonical SMILES | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc3c2OCO3)c4ccncc4 |
InChI | InChI | 1.03 | InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | NRVDPWMGAWNSHR-ZDUSSCGKSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 119025601 |