ISDA: 9R3F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JC7

IUPAC Name: 2-azanyl-6-[[(1~{R},3~{S})-1-(2-azanylethyl)-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2cncnc2CN1CC1CCCCC1

InChI: InChI=1S/C13H17N3O/c17-13-11-6-14-9-15-12(11)8-16(13)7-10-4-2-1-3-5-10/h6,9-10H,1-5,7-8H2

InChI Key: CGJVLRIVGWPLBU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H21 F6 N5 O

Molecular weight: 425.372

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-6-[[(1~{R},3~{S})-1-(2-azanylethyl)-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H21F6N5O/c18-16(19,20)9-2-1-3-15(6-9,4-5-24)8-28-7-10-11(13(28)29)12(17(21,22)23)27-14(25)26-10/h9H,1-8,24H2,(H2,25,26,27)/t9-,15-/m0/s1
InChIKey	InChI	1.06	CQDVMQCYMYKHGL-VFZGTOFNSA-N
SMILES_CANONICAL	CACTVS	3.385	NCC[C@]1(CCC[C@@H](C1)C(F)(F)F)CN2Cc3nc(N)nc(c3C2=O)C(F)(F)F
SMILES	CACTVS	3.385	NCC[C]1(CCC[CH](C1)C(F)(F)F)CN2Cc3nc(N)nc(c3C2=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C[C@@H](C[C@](C1)(CCN)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C1CC(CC(C1)(CCN)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)C(F)(F)F

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