ISDA: 9Y7R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTB

IUPAC Name: 4-{7-[(2R)-4-(2,4-diamino-6-methylpyrimidin-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: C22 H18 F2 N4 O3

Molecular weight: 424.400

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{7-[(2R)-4-(2,4-diamino-6-methylpyrimidin-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~{R})-4-[2,4-bis(azanyl)-6-methyl-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	Cc1nc(N)nc(N)c1C#CC(C)c1cc(cc2OCOc12)c1cc(F)c(O)c(F)c1
InChI	InChI	1.06	InChI=1S/C22H18F2N4O3/c1-10(3-4-14-11(2)27-22(26)28-21(14)25)15-5-12(8-18-20(15)31-9-30-18)13-6-16(23)19(29)17(24)7-13/h5-8,10,29H,9H2,1-2H3,(H4,25,26,27,28)/t10-/m1/s1
InChIKey	InChI	1.06	ZPIPOVVMBHARFB-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(cc3OCOc23)c4cc(F)c(O)c(F)c4
SMILES	CACTVS	3.385	C[CH](C#Cc1c(C)nc(N)nc1N)c2cc(cc3OCOc23)c4cc(F)c(O)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F