ISDA: 6VV3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RM7

IUPAC Name: 2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1ncc2c3c(sc2n1)CCCCC3)NCCN1CCCCC1

InChI: InChI=1S/C20H28N4OS2/c25-18(21-9-12-24-10-5-2-6-11-24)14-26-20-22-13-16-15-7-3-1-4-8-17(15)27-19(16)23-20/h13H,1-12,14H2,(H,21,25)

InChI Key: KJEWCIWGJSAYLZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H29 N5 O S2

Molecular weight: 419.607

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
OpenEye OEToolkits	2.0.7	2-[(3-azanyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),3,5-tetraen-5-yl)sulfanyl]-~{N}-(2-piperidin-1-ylethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3)=O)N4CCCCC4
InChI	InChI	1.03	InChI=1S/C20H29N5OS2/c21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25/h1-13H2,(H,22,26)(H2,21,23,24)
InChIKey	InChI	1.03	ZJUBDERDNUODTD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13
SMILES	CACTVS	3.385	Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)CC1
SMILES	OpenEye OEToolkits	2.0.7	C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)CC1

Chemical Database Mapping

Database	Reference ID
PubChem	134595366
SureChEMBL	SCHEMBL20249047