Structural Complex
Chemical ID: A1ESF
IUPAC Name: ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{a}~{S})-3-methoxy-2,3,3~{a},6~{a}-tetrahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[[(2~{R},8~{R})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cc(Nc2nccc(OC3=CO[C@@H]4CCO[C@H]34)n2)ccc1OCC12CCCN1CCC2)c1cn[nH]c1
InChI: InChI=1S/C28H31N7O5/c36-26(18-14-30-31-15-18)33-20-13-19(3-4-21(20)39-17-28-7-1-10-35(28)11-2-8-28)32-27-29-9-5-24(34-27)40-23-16-38-22-6-12-37-25(22)23/h3-5,9,13-16,22,25H,1-2,6-8,10-12,17H2,(H,30,31)(H,33,36)(H,29,32,34)/t22-,25+/m1/s1
InChI Key: XNSTVOKPMSYXFT-RDGATRHJSA-N
Physiochemical Descriptor:
Formula: C30 H33 Cl F N7 O6
Molecular weight: 642.078
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{a}~{S})-3-methoxy-2,3,3~{a},6~{a}-tetrahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[[(2~{R},8~{R})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H33ClFN7O6/c1-38-12-17(10-34-38)27(40)36-21-8-19(4-5-22(21)44-16-30-6-3-7-39(30)13-18(32)9-30)35-29-33-11-20(31)28(37-29)45-24-15-43-25-23(41-2)14-42-26(24)25/h4-5,8,10-12,15,18,23,25-26H,3,6-7,9,13-14,16H2,1-2H3,(H,36,40)(H,33,35,37)/t18-,23-,25-,26-,30-/m1/s1
InChIKey InChI 1.06 QQJUOHZJMZYHNS-MKSCZDCGSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1CO[C@H]2[C@@H]1OC=C2Oc3nc(Nc4ccc(OC[C@]56CCCN5C[C@H](F)C6)c(NC(=O)c7cnn(C)c7)c4)ncc3Cl
SMILES CACTVS 3.385 CO[CH]1CO[CH]2[CH]1OC=C2Oc3nc(Nc4ccc(OC[C]56CCCN5C[CH](F)C6)c(NC(=O)c7cnn(C)c7)c4)ncc3Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1cc(cn1)C(=O)Nc2cc(ccc2OC[C@]34CCCN3C[C@@H](C4)F)Nc5ncc(c(n5)OC6=CO[C@H]7[C@@H]6OC[C@H]7OC)Cl
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)C(=O)Nc2cc(ccc2OCC34CCCN3CC(C4)F)Nc5ncc(c(n5)OC6=COC7C6OCC7OC)Cl
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