ISDA: 9VM9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ESW

IUPAC Name: ~{N}-[1-methyl-3-[2-[[5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]indol-6-yl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3ccnc(Nc4cnn(CCN5CCOCC5)c4)n3)c[nH]c2c1

InChI: InChI=1S/C21H23N7O/c1-2-4-19-17(3-1)18(14-23-19)20-5-6-22-21(26-20)25-16-13-24-28(15-16)8-7-27-9-11-29-12-10-27/h1-6,13-15,23H,7-12H2,(H,22,25,26)

InChI Key: KTVWYEKJZIYITA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H32 N8 O2

Molecular weight: 488.585

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[1-methyl-3-[2-[[5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]indol-6-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H32N8O2/c1-4-25(35)29-19-5-6-20-21(17-32(3)24(20)15-19)22-7-8-27-26(30-22)31-23-16-28-34(18(23)2)10-9-33-11-13-36-14-12-33/h5-8,15-17H,4,9-14H2,1-3H3,(H,29,35)(H,27,30,31)
InChIKey	InChI	1.06	HUOPJJMLLMPKCX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cnn(CCN5CCOCC5)c4C)n3
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc2c(c1)n(C)cc2c3ccnc(Nc4cnn(CCN5CCOCC5)c4C)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cnn(c4C)CCN5CCOCC5)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cnn(c4C)CCN5CCOCC5)C

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