Structural Complex
Chemical ID: A1ER9
IUPAC Name: N-[5-[[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-1-methyl-pyrazole-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(Nc2nccc(O[C@@H]3CO[C@@H]4CCO[C@@H]43)n2)c1)c1cn[nH]c1
InChI: InChI=1S/C20H20N6O4/c27-19(12-9-22-23-10-12)24-13-2-1-3-14(8-13)25-20-21-6-4-17(26-20)30-16-11-29-15-5-7-28-18(15)16/h1-4,6,8-10,15-16,18H,5,7,11H2,(H,22,23)(H,24,27)(H,21,25,26)/t15-,16-,18+/m1/s1
InChI Key: IMKVCIYVRJLLID-NUJGCVRESA-N
Physiochemical Descriptor:
Formula: C27 H35 Cl N8 O5
Molecular weight: 587.070
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 16
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-3-methoxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-1-methyl-pyrazole-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H35ClN8O5/c1-34(2)8-9-35(3)20-7-6-17(10-19(20)32-25(37)16-11-30-36(4)13-16)31-27-29-12-18(28)26(33-27)41-22-15-40-23-21(38-5)14-39-24(22)23/h6-7,10-13,21-24H,8-9,14-15H2,1-5H3,(H,32,37)(H,29,31,33)/t21-,22-,23-,24-/m1/s1
InChIKey InChI 1.06 KIFJZVSMYMSPGK-MOUTVQLLSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)c5cnn(C)c5)c4)ncc3Cl
SMILES CACTVS 3.385 CO[CH]1CO[CH]2[CH](CO[CH]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)c5cnn(C)c5)c4)ncc3Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1cc(cn1)C(=O)Nc2cc(ccc2N(C)CCN(C)C)Nc3ncc(c(n3)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC)Cl
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)C(=O)Nc2cc(ccc2N(C)CCN(C)C)Nc3ncc(c(n3)OC4COC5C4OCC5OC)Cl
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