ISDA: 11UC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAS

IUPAC Name: methyl [4-chloro-3-{[(4S)-3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino}-5-(4-methylpiperazin-1-yl)phenyl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(Nc2cc(NC3CC3)c3nccn3n2)cc(N2CCNCC2)c1

InChI: InChI=1S/C19H23N7/c1-2-15(12-16(3-1)25-9-6-20-7-10-25)23-18-13-17(22-14-4-5-14)19-21-8-11-26(19)24-18/h1-3,8,11-14,20,22H,4-7,9-10H2,(H,23,24)

InChI Key: ARMNJEUAIMFDFP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H26 Cl N9 O2

Molecular weight: 495.965

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl [4-chloro-3-{[(4S)-3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino}-5-(4-methylpiperazin-1-yl)phenyl]carbamate
OpenEye OEToolkits	3.1.0.0	methyl ~{N}-[4-chloranyl-3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)Nc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(c1)N1CCN(C)CC1
InChI	InChI	1.06	InChI=1S/C23H26ClN9O2/c1-31-5-7-32(8-6-31)19-10-15(28-23(34)35-2)9-17(21(19)24)29-20-11-18(27-14-3-4-14)22-26-13-16(12-25)33(22)30-20/h9-11,13-14,27H,3-8H2,1-2H3,(H,28,34)(H,29,30)
InChIKey	InChI	1.06	PLBDXXVJEKLGMJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)Nc1cc(Nc2cc(NC3CC3)c4ncc(C#N)n4n2)c(Cl)c(c1)N5CCN(C)CC5
SMILES	CACTVS	3.385	COC(=O)Nc1cc(Nc2cc(NC3CC3)c4ncc(C#N)n4n2)c(Cl)c(c1)N5CCN(C)CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(cc(c2Cl)Nc3cc(c4ncc(n4n3)C#N)NC5CC5)NC(=O)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(cc(c2Cl)Nc3cc(c4ncc(n4n3)C#N)NC5CC5)NC(=O)OC

Chemical Database Mapping

Database	Reference ID
PubChem	91754489

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