ISDA: 9YR9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZY

IUPAC Name: 3-({5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)thiophene-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(Nc2ccsc2)nc(Nc2ccc(N3CCNCC3)cc2)n1

InChI: InChI=1S/C18H20N6S/c1-3-16(24-10-8-19-9-11-24)4-2-14(1)22-18-20-7-5-17(23-18)21-15-6-12-25-13-15/h1-7,12-13,19H,8-11H2,(H2,20,21,22,23)

InChI Key: SGEHAWRRLGRUTC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H22 Cl F2 N7 O2 S

Molecular weight: 509.960

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-({5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)thiophene-2-carboxamide
OpenEye OEToolkits	3.1.0.0	3-[[2-[[2-[bis(fluoranyl)methoxy]-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCN(CC1)c1ccc(Nc2nc(Nc3ccsc3C(N)=O)c(Cl)cn2)c(OC(F)F)c1
InChI	InChI	1.06	InChI=1S/C21H22ClF2N7O2S/c1-30-5-7-31(8-6-30)12-2-3-14(16(10-12)33-20(23)24)28-21-26-11-13(22)19(29-21)27-15-4-9-34-17(15)18(25)32/h2-4,9-11,20H,5-8H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKey	InChI	1.06	YBJODOWCNVOAGV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccsc4C(N)=O)n3)c(OC(F)F)c2
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccsc4C(N)=O)n3)c(OC(F)F)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(c(c2)OC(F)F)Nc3ncc(c(n3)Nc4ccsc4C(=O)N)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2ccc(c(c2)OC(F)F)Nc3ncc(c(n3)Nc4ccsc4C(=O)N)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	164568387
SureChEMBL	SCHEMBL24625380