ISDA: 9Q49

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COB

IUPAC Name: (4M)-3-ethyl-4-[(4S)-3-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-6,7-dihydroimidazo[1,2-a]pyrimidin-1(5H)-yl]benzonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C(c2ccc(OCCN3CCCC3)cc2)N2CCCN=C2N1c1ccccc1

InChI: InChI=1S/C24H28N4O/c1-2-7-21(8-3-1)28-19-23(27-16-6-13-25-24(27)28)20-9-11-22(12-10-20)29-18-17-26-14-4-5-15-26/h1-3,7-12,19H,4-6,13-18H2

InChI Key: IYNGTNZDWMDSRG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H31 N5 O

Molecular weight: 441.568

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4M)-3-ethyl-4-[(4S)-3-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-6,7-dihydroimidazo[1,2-a]pyrimidin-1(5H)-yl]benzonitrile
OpenEye OEToolkits	3.1.0.0	3-ethyl-4-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6,7-dihydro-5~{H}-imidazo[1,2-a]pyrimidin-1-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#Cc1ccc(c(CC)c1)N1C=C(N2CCCN=C12)c1ccc(OCCN2CCCC2)cc1
InChI	InChI	1.06	InChI=1S/C27H31N5O/c1-2-22-18-21(19-28)6-11-25(22)32-20-26(31-15-5-12-29-27(31)32)23-7-9-24(10-8-23)33-17-16-30-13-3-4-14-30/h6-11,18,20H,2-5,12-17H2,1H3
InChIKey	InChI	1.06	JZRJKVBSOMUZOQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(ccc1N2C=C(N3CCCN=C23)c4ccc(OCCN5CCCC5)cc4)C#N
SMILES	CACTVS	3.385	CCc1cc(ccc1N2C=C(N3CCCN=C23)c4ccc(OCCN5CCCC5)cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1cc(ccc1N2C=C(N3C2=NCCC3)c4ccc(cc4)OCCN5CCCC5)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1cc(ccc1N2C=C(N3C2=NCCC3)c4ccc(cc4)OCCN5CCCC5)C#N