YD9
(7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Created: | 2023-12-01 |
Last modified: | 2024-09-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 47 |
Chiral Atom Count | 1 |
Bond Count | 50 |
Aromatic Bond Count | 17 |
Chemical Component Summary | |
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Name | (7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one |
Systematic Name (OpenEye OEToolkits) | (7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5-(1,2-oxazol-5-ylmethyl)-8-prop-2-ynyl-7~{H}-pteridin-6-one |
Formula | C20 H16 F2 N6 O3 |
Molecular Weight | 426.376 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1O)Nc1ncc2N(Cc3ccno3)C(=O)C(C)N(CC#C)c2n1 |
SMILES | CACTVS | 3.385 | C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4 |
Canonical SMILES | CACTVS | 3.385 | C[C@@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4 |
InChI | InChI | 1.06 | InChI=1S/C20H16F2N6O3/c1-3-6-27-11(2)19(30)28(10-13-4-5-24-31-13)16-9-23-20(26-18(16)27)25-12-7-14(21)17(29)15(22)8-12/h1,4-5,7-9,11,29H,6,10H2,2H3,(H,23,25,26)/t11-/m0/s1 |
InChIKey | InChI | 1.06 | DFEBWFCZSQPYKA-NSHDSACASA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 171922003 |