ISDA: 9TFE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JV1

IUPAC Name: 4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cnc(N3CCN(c4ccncn4)CC3)nc2)cc1

InChI: InChI=1S/C19H20N6/c1-2-4-16(5-3-1)12-17-13-21-19(22-14-17)25-10-8-24(9-11-25)18-6-7-20-15-23-18/h1-7,13-15H,8-12H2

InChI Key: BGSBLUVWRXIQPT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H21 N7

Molecular weight: 347.417

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H21N7/c20-18-21-7-6-17(24-18)25-8-10-26(11-9-25)19-22-13-16(14-23-19)12-15-4-2-1-3-5-15/h1-7,13-14H,8-12H2,(H2,20,21,24)
InChIKey	InChI	1.06	MATWGKVLFMQQJD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nccc(n1)N2CCN(CC2)c3ncc(Cc4ccccc4)cn3
SMILES	CACTVS	3.385	Nc1nccc(n1)N2CCN(CC2)c3ncc(Cc4ccccc4)cn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2cnc(nc2)N3CCN(CC3)c4ccnc(n4)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2cnc(nc2)N3CCN(CC3)c4ccnc(n4)N