ISDA: 9RRY

A1JJA
ACT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJA

IUPAC Name: 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CN(c2ccc(CN3CCCCC3)cc2)CC2(CN(c3ccncn3)C2)N1

InChI: InChI=1S/C22H28N6O/c29-21-13-27(14-22(25-21)15-28(16-22)20-8-9-23-17-24-20)19-6-4-18(5-7-19)12-26-10-2-1-3-11-26/h4-9,17H,1-3,10-16H2,(H,25,29)

InChI Key: QQJUUAAMKFHYHQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H35 N7 O

Molecular weight: 449.592

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H35N7O/c1-24(2)8-10-30(11-9-24)13-19-4-6-20(7-5-19)31-14-23(33)29-25(15-31)16-32(17-25)22-12-21(26-3)27-18-28-22/h4-7,12,18H,8-11,13-17H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKey	InChI	1.06	UJYDWVTUEGVWPA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4)C2
SMILES	CACTVS	3.385	CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CN(C4)c5cc(ncn5)NC)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CN(C4)c5cc(ncn5)NC)C

Chemical Database Mapping

Database	Reference ID
PubChem	166132582

Feedback Form