ISDA: 9YMT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CYJ

IUPAC Name: (4M)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-[(8R)-pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnn2ncc(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)c2c1

InChI: InChI=1S/C20H20N8/c1-2-19-17(14-24-28(19)23-8-1)18-7-9-22-20(26-18)25-15-3-5-16(6-4-15)27-12-10-21-11-13-27/h1-9,14,21H,10-13H2,(H,22,25,26)

InChI Key: OQSCVHGODNWRBO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H21 F3 N8

Molecular weight: 454.451

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4M)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-[(8R)-pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(ccc1N1CCN(C)CC1)Nc1nccc(n1)c1cnn2ncccc12
InChI	InChI	1.06	InChI=1S/C22H21F3N8/c1-31-9-11-32(12-10-31)20-5-4-15(13-17(20)22(23,24)25)29-21-26-8-6-18(30-21)16-14-28-33-19(16)3-2-7-27-33/h2-8,13-14H,9-12H2,1H3,(H,26,29,30)
InChIKey	InChI	1.06	ZOTNSCLLJKXGSD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2C(F)(F)F
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(cc2C(F)(F)F)Nc3nccc(n3)c4cnn5c4cccn5
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(cc2C(F)(F)F)Nc3nccc(n3)c4cnn5c4cccn5

Chemical Database Mapping

Database	Reference ID
PubChem	10173796
ZINC	ZINC000003816526
SureChEMBL	SCHEMBL4489340

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