ISDA: 7O2F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UZ5

IUPAC Name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C24H32N6O/c31-23-17-30(21-6-4-20(5-7-21)16-28-12-2-1-3-13-28)18-24(27-23)9-14-29(15-10-24)22-8-11-25-19-26-22/h4-8,11,19H,1-3,9-10,12-18H2,(H,27,31)

InChI Key: GNQXLZGODKCRAJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H37 F2 N7 O

Molecular weight: 513.626

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H37F2N7O/c1-26(2)4-8-34(9-5-26)15-19-12-21(29)22(13-20(19)28)36-16-25(37)33-27(17-36)6-10-35(11-7-27)24-14-23(30-3)31-18-32-24/h12-14,18H,4-11,15-17H2,1-3H3,(H,33,37)(H,30,31,32)
InChIKey	InChI	1.03	GYWOVBUGFWWSJR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4cc(F)c(CN5CCC(C)(C)CC5)cc4F
SMILES	CACTVS	3.385	CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4cc(F)c(CN5CCC(C)(C)CC5)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2cc(c(cc2F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2cc(c(cc2F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)F)C

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5077332
PubChem	156587343
SureChEMBL	26822372,30082770

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