Structural Complex
Chemical ID: U4N
IUPAC Name: 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cnc(Oc2cccc3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1
InChI: InChI=1S/C24H23N5O/c1-2-9-19-17(6-1)7-3-11-22(19)30-23-20(10-5-14-26-23)21-12-15-27-24(29-21)28-18-8-4-13-25-16-18/h1-3,5-7,9-12,14-15,18,25H,4,8,13,16H2,(H,27,28,29)/t18-/m0/s1
InChI Key: XDVHLHHYEGIVPL-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C26 H25 F3 N6 O3 S
Molecular weight: 558.575
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1
InChIKey InChI 1.03 LVBYPSVRFGNRPW-KRWDZBQOSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@H]4CCCNC4)n3)c5ccccc15
SMILES CACTVS 3.385 FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc15
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(=O)CC(F)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 155925860
SureChEMBL SCHEMBL24435852
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