ISDA: 9RLY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHH

IUPAC Name: 1-[5-chloranyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-~{N}-(isoquinolin-4-ylmethyl)azetidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cncc2ccccc12)C1CN(c2ccnc(N3CCCNCC3)n2)C1

InChI: InChI=1S/C23H27N7O/c31-22(27-14-18-13-25-12-17-4-1-2-5-20(17)18)19-15-30(16-19)21-6-8-26-23(28-21)29-10-3-7-24-9-11-29/h1-2,4-6,8,12-13,19,24H,3,7,9-11,14-16H2,(H,27,31)

InChI Key: DBUFUJLBLIZPBL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H28 Cl N7 O

Molecular weight: 465.978

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[5-chloranyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-~{N}-(isoquinolin-4-ylmethyl)azetidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H28ClN7O/c1-30-7-4-8-31(10-9-30)24-28-14-21(25)22(29-24)32-15-19(16-32)23(33)27-13-18-12-26-11-17-5-2-3-6-20(17)18/h2-3,5-6,11-12,14,19H,4,7-10,13,15-16H2,1H3,(H,27,33)
InChIKey	InChI	1.06	LHTCCHZIPVDKGW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCCN(CC1)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4cncc5ccccc45
SMILES	CACTVS	3.385	CN1CCCN(CC1)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4cncc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCCN(CC1)c2ncc(c(n2)N3CC(C3)C(=O)NCc4cncc5c4cccc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCCN(CC1)c2ncc(c(n2)N3CC(C3)C(=O)NCc4cncc5c4cccc5)Cl

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