Structural Complex
Chemical ID: A1IYR
IUPAC Name: 1-[6-[[(1~{S},3~{S})-3-[[5-[bis(fluoranyl)methoxy]pyrimidin-2-yl]amino]cyclopentyl]amino]pyridin-3-yl]pyridin-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccccn1-c1ccc(N[C@H]2CC[C@H](Nc3ncccn3)C2)nc1
InChI: InChI=1S/C19H20N6O/c26-18-4-1-2-11-25(18)16-7-8-17(22-13-16)23-14-5-6-15(12-14)24-19-20-9-3-10-21-19/h1-4,7-11,13-15H,5-6,12H2,(H,22,23)(H,20,21,24)/t14-,15-/m0/s1
InChI Key: XTHNDCXNCMMYSM-GJZGRUSLSA-N
Physiochemical Descriptor:
Formula: C20 H20 F2 N6 O2
Molecular weight: 414.409
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[6-[[(1~{S},3~{S})-3-[[5-[bis(fluoranyl)methoxy]pyrimidin-2-yl]amino]cyclopentyl]amino]pyridin-3-yl]pyridin-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H20F2N6O2/c21-19(22)30-16-11-24-20(25-12-16)27-14-5-4-13(9-14)26-17-7-6-15(10-23-17)28-8-2-1-3-18(28)29/h1-3,6-8,10-14,19H,4-5,9H2,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1
InChIKey InChI 1.06 NCHUWRLOTSAFFN-KBPBESRZSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)Oc1cnc(N[C@H]2CC[C@@H](C2)Nc3ccc(cn3)N4C=CC=CC4=O)nc1
SMILES CACTVS 3.385 FC(F)Oc1cnc(N[CH]2CC[CH](C2)Nc3ccc(cn3)N4C=CC=CC4=O)nc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ncc1N2C=CC=CC2=O)N[C@H]3CC[C@@H](C3)Nc4ncc(cn4)OC(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1N2C=CC=CC2=O)NC3CCC(C3)Nc4ncc(cn4)OC(F)F
Chemical Database Mapping
Database Reference ID
DrugBank DB21690
ChEMBL CHEMBL5404296
PubChem 154653847
ChEBI CHEBI:759828
SureChEMBL 22241911
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