ISDA: 9Z5L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C04

IUPAC Name: 1-[(1s,4s)-4-(methylamino)cyclohexyl]-3-{[4-(trifluoromethyl)pyridin-2-yl]oxy}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2nn(C3CCCCC3)c3ncncc23)nc1

InChI: InChI=1S/C16H17N5O/c1-2-6-12(7-3-1)21-15-13(10-17-11-19-15)16(20-21)22-14-8-4-5-9-18-14/h4-5,8-12H,1-3,6-7H2

InChI Key: HNSDKBXCCIUHLQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 F3 N7 O

Molecular weight: 407.393

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(1s,4s)-4-(methylamino)cyclohexyl]-3-{[4-(trifluoromethyl)pyridin-2-yl]oxy}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	1-[4-(methylamino)cyclohexyl]-3-[4-(trifluoromethyl)pyridin-2-yl]oxy-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(ncc1)Oc1nn(c2ncnc(N)c21)C1CCC(NC)CC1
InChI	InChI	1.06	InChI=1S/C18H20F3N7O/c1-23-11-2-4-12(5-3-11)28-16-14(15(22)25-9-26-16)17(27-28)29-13-8-10(6-7-24-13)18(19,20)21/h6-9,11-12,23H,2-5H2,1H3,(H2,22,25,26)/t11-,12+
InChIKey	InChI	1.06	BXBODOQIDMFHNU-TXEJJXNPSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@@H]1CC[C@@H](CC1)n2nc(Oc3cc(ccn3)C(F)(F)F)c4c(N)ncnc24
SMILES	CACTVS	3.385	CN[CH]1CC[CH](CC1)n2nc(Oc3cc(ccn3)C(F)(F)F)c4c(N)ncnc24
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CNC1CCC(CC1)n2c3c(c(ncn3)N)c(n2)Oc4cc(ccn4)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CNC1CCC(CC1)n2c3c(c(ncn3)N)c(n2)Oc4cc(ccn4)C(F)(F)F