ISDA: 4G2Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NI5

IUPAC Name: 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(-c2cccc(S(=O)(=O)N3CCNCC3)c2)nc2c1CCC2

InChI: InChI=1S/C17H20N4O3S/c22-17-14-5-2-6-15(14)19-16(20-17)12-3-1-4-13(11-12)25(23,24)21-9-7-18-8-10-21/h1,3-4,11,18H,2,5-10H2,(H,19,20,22)

InChI Key: NOWSAUCUCPDXSP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H28 N4 O4 S

Molecular weight: 432.536

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c3cc(C1=NC2=C(C(=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4
InChI	InChI	1.03	InChI=1S/C21H28N4O4S/c1-3-13-29-19-8-7-15(30(27,28)25-11-9-24(2)10-12-25)14-17(19)20-22-18-6-4-5-16(18)21(26)23-20/h7-8,14H,3-6,9-13H2,1-2H3,(H,22,23,26)
InChIKey	InChI	1.03	GVJMOYXLONOQAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=O)N4CCN(C)CC4
SMILES	CACTVS	3.370	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=O)N4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)S(=O)(=O)N4CCN(CC4)C
SMILES	OpenEye OEToolkits	1.7.6	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)S(=O)(=O)N4CCN(CC4)C

Chemical Database Mapping

Database	Reference ID
PubChem	135566746
ZINC	ZINC000095575674