ISDA: 7OAL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: V62

IUPAC Name: 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCN1CCOC1=O)c1cnc(NCc2ccccc2)nc1NC1CCCCC1

InChI: InChI=1S/C24H32N6O3/c31-22(25-12-7-13-30-14-15-33-24(30)32)20-17-27-23(26-16-18-8-3-1-4-9-18)29-21(20)28-19-10-5-2-6-11-19/h1,3-4,8-9,17,19H,2,5-7,10-16H2,(H,25,31)(H2,26,27,28,29)

InChI Key: CWVLETIJZWDNEY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H32 Br2 N6 O3

Molecular weight: 624.368

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H32Br2N6O3/c1-16-12-21(27)17(13-20(16)26)14-29-24-30-15-19(22(32-24)31-18-6-3-2-4-7-18)23(34)28-8-5-9-33-10-11-36-25(33)35/h12-13,15,18H,2-11,14H2,1H3,(H,28,34)(H2,29,30,31,32)
InChIKey	InChI	1.03	QHKXMFBRQDFRSF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br
SMILES	CACTVS	3.385	Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br

Chemical Database Mapping

Database	Reference ID
PubChem	155908702

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