ISDA: 3B3O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JI3

IUPAC Name: N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNCCN[C@@H]2CNC[C@@H]2Cc2ccccn2)cc1

InChI: InChI=1S/C19H26N4/c1-2-6-16(7-3-1)13-20-10-11-23-19-15-21-14-17(19)12-18-8-4-5-9-22-18/h1-9,17,19-21,23H,10-15H2/t17-,19+/m0/s1

InChI Key: GCUGSTAVPRVOPW-PKOBYXMFSA-N

Physiochemical Descriptor:

Formula: C20 H28 Cl N5

Molecular weight: 373.923

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(4-chlorobenzyl)ethane-1,2-diamine
OpenEye OEToolkits	1.5.0	N-[(3S,4S)-4-[(6-amino-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[(4-chlorophenyl)methyl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc3ccc(Cl)cc3)c1
SMILES	CACTVS	3.341	Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3ccc(Cl)cc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCc3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
InChIKey	InChI	1.03	JDRSQGJWTVRNGM-QFBILLFUSA-N

Chemical Database Mapping