ISDA: 10OU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C67

IUPAC Name: N-[(3M)-3-{2-[(1-ethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3ccnc(Nc4cn[nH]c4)n3)c[nH]c2c1

InChI: InChI=1S/C15H12N6/c1-2-4-13-11(3-1)12(9-17-13)14-5-6-16-15(21-14)20-10-7-18-19-8-10/h1-9,17H,(H,18,19)(H,16,20,21)

InChI Key: GRYALZOIWAAGBQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H23 N7 O

Molecular weight: 389.454

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(3M)-3-{2-[(1-ethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCn1cc(Nc2nc(ccn2)c2cn(C)c3cc(NC(=O)CC)ccc32)cn1
InChI	InChI	1.06	InChI=1S/C21H23N7O/c1-4-20(29)24-14-6-7-16-17(13-27(3)19(16)10-14)18-8-9-22-21(26-18)25-15-11-23-28(5-2)12-15/h6-13H,4-5H2,1-3H3,(H,24,29)(H,22,25,26)
InChIKey	InChI	1.06	VKNGNJRMBYZGNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(Nc2nccc(n2)c3cn(C)c4cc(NC(=O)CC)ccc34)cn1
SMILES	CACTVS	3.385	CCn1cc(Nc2nccc(n2)c3cn(C)c4cc(NC(=O)CC)ccc34)cn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cnn(c4)CC)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cnn(c4)CC)C