ISDA: 9U9Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L80

IUPAC Name: 2-(1-benzofuran-5-yl)-6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnc3nc(-c4ccc5occc5c4)nn3c2)cc1

InChI: InChI=1S/C19H12N4O/c1-2-4-13(5-3-1)16-11-20-19-21-18(22-23(19)12-16)15-6-7-17-14(10-15)8-9-24-17/h1-12H

InChI Key: CCDFLFRQYWXYFF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H22 Cl F5 N6 O2

Molecular weight: 580.937

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(1-benzofuran-5-yl)-6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H22ClF5N6O2/c1-13(26(30,31)32)34-24-21(20-17(28)11-16(12-18(20)29)39-8-3-7-33-2)22(27)35-25-36-23(37-38(24)25)15-4-5-19-14(10-15)6-9-40-19/h4-6,9-13,33-34H,3,7-8H2,1-2H3/t13-/m0/s1
InChIKey	InChI	1.06	RNSXDJVRTFDDNP-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3nc(nn3c2N[C@@H](C)C(F)(F)F)c4ccc5occc5c4
SMILES	CACTVS	3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3nc(nn3c2N[CH](C)C(F)(F)F)c4ccc5occc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(F)(F)F)Nc1c(c(nc2n1nc(n2)c3ccc4c(c3)cco4)Cl)c5c(cc(cc5F)OCCCNC)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C(F)(F)F)Nc1c(c(nc2n1nc(n2)c3ccc4c(c3)cco4)Cl)c5c(cc(cc5F)OCCCNC)F

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