ISDA: 9Y7U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CS9

IUPAC Name: 4-{7-[(2S)-4-(2,4-diaminopyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-5-yl}-2,6-difluorophenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(#Cc1cncnc1)Cc1cc(-c2ccccc2)cc2c1OCO2

InChI: InChI=1S/C20H14N2O2/c1-2-6-16(7-3-1)18-9-17(20-19(10-18)23-14-24-20)8-4-5-15-11-21-13-22-12-15/h1-3,6-7,9-13H,8,14H2

InChI Key: BBQKUUZVGSTINF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H16 F2 N4 O3

Molecular weight: 410.374

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{7-[(2S)-4-(2,4-diaminopyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-5-yl}-2,6-difluorophenol
OpenEye OEToolkits	3.1.0.0	4-[7-[(2~{S})-4-[2,4-bis(azanyl)pyrimidin-5-yl]but-3-yn-2-yl]-1,3-benzodioxol-5-yl]-2,6-bis(fluoranyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ncc(C#CC(C)c2cc(cc3OCOc23)c2cc(F)c(O)c(F)c2)c(N)n1
InChI	InChI	1.06	InChI=1S/C21H16F2N4O3/c1-10(2-3-11-8-26-21(25)27-20(11)24)14-4-12(7-17-19(14)30-9-29-17)13-5-15(22)18(28)16(23)6-13/h4-8,10,28H,9H2,1H3,(H4,24,25,26,27)/t10-/m0/s1
InChIKey	InChI	1.06	FXYCSTIEUXOFNI-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](C#Cc1cnc(N)nc1N)c2cc(cc3OCOc23)c4cc(F)c(O)c(F)c4
SMILES	CACTVS	3.385	C[CH](C#Cc1cnc(N)nc1N)c2cc(cc3OCOc23)c4cc(F)c(O)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](C#Cc1cnc(nc1N)N)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C#Cc1cnc(nc1N)N)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F