ISDA: 9Z2B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0J

IUPAC Name: (2S,3R)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(C2COC2)ccc1-c1nc(N2CCC2)nc2c1CCC2

InChI: InChI=1S/C19H21N3O/c1-3-16-17(4-1)20-19(22-9-2-10-22)21-18(16)14-7-5-13(6-8-14)15-11-23-12-15/h5-8,15H,1-4,9-12H2

InChI Key: ZIWXQESUHYJRDO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H22 F2 N4 O2

Molecular weight: 388.411

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S,3R)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol
OpenEye OEToolkits	3.1.0.0	(2~{S},3~{R})-1-[4-[4-(3-azanyloxetan-3-yl)phenyl]-7,7-bis(fluoranyl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methyl-azetidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC1(COC1)c1ccc(cc1)c1nc(nc2c1CCC2(F)F)N1CC(O)C1C
InChI	InChI	1.06	InChI=1S/C20H22F2N4O2/c1-11-15(27)8-26(11)18-24-16(14-6-7-20(21,22)17(14)25-18)12-2-4-13(5-3-12)19(23)9-28-10-19/h2-5,11,15,27H,6-10,23H2,1H3/t11-,15+/m0/s1
InChIKey	InChI	1.06	RINFZESEJWASIN-XHDPSFHLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1[C@H](O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)(F)c5n2
SMILES	CACTVS	3.385	C[CH]1[CH](O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)(F)c5n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1[C@@H](CN1c2nc(c3c(n2)C(CC3)(F)F)c4ccc(cc4)C5(COC5)N)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC1C(CN1c2nc(c3c(n2)C(CC3)(F)F)c4ccc(cc4)C5(COC5)N)O

Chemical Database Mapping

Database	Reference ID
PubChem	165396754
SureChEMBL	SCHEMBL24698031