ISDA: 9Z1L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZZ

IUPAC Name: N~2~-methyl-N~4~-{(5P)-5-(1-methyl-1H-pyrazol-4-yl)-4-[(propan-2-yl)oxy]pyridin-2-yl}pyrimidine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(Nc2ccc(-c3cn[nH]c3)cn2)ncn1

InChI: InChI=1S/C12H10N6/c1-2-11(18-12-3-4-13-8-15-12)14-5-9(1)10-6-16-17-7-10/h1-8H,(H,16,17)(H,13,14,15,18)

InChI Key: YLQZZCJKKPWDAV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H21 N7 O

Molecular weight: 339.395

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~2~-methyl-N~4~-{(5P)-5-(1-methyl-1H-pyrazol-4-yl)-4-[(propan-2-yl)oxy]pyridin-2-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits	3.1.0.0	~{N}2-methyl-~{N}4-[5-(1-methylpyrazol-4-yl)-4-propan-2-yloxy-pyridin-2-yl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1cnc(Nc2ccnc(NC)n2)cc1OC(C)C
InChI	InChI	1.06	InChI=1S/C17H21N7O/c1-11(2)25-14-7-16(22-15-5-6-19-17(18-3)23-15)20-9-13(14)12-8-21-24(4)10-12/h5-11H,1-4H3,(H2,18,19,20,22,23)
InChIKey	InChI	1.06	WFXKRZUINNMXEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nccc(Nc2cc(OC(C)C)c(cn2)c3cnn(C)c3)n1
SMILES	CACTVS	3.385	CNc1nccc(Nc2cc(OC(C)C)c(cn2)c3cnn(C)c3)n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Oc1cc(ncc1c2cnn(c2)C)Nc3ccnc(n3)NC
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Oc1cc(ncc1c2cnn(c2)C)Nc3ccnc(n3)NC