Structural Complex
Chemical ID: A1EO5
IUPAC Name: 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[1-[[1-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-1,2,3-triazol-4-yl]methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-7-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccc2cnc(NC3CCNCC3)nc2n1C1CCN(Cc2cn(Cc3ccccc3)nn2)CC1
InChI: InChI=1S/C27H33N9O/c37-25-7-6-21-16-29-27(30-22-8-12-28-13-9-22)31-26(21)36(25)24-10-14-34(15-11-24)18-23-19-35(33-32-23)17-20-4-2-1-3-5-20/h1-7,16,19,22,24,28H,8-15,17-18H2,(H,29,30,31)
InChI Key: VCCIRGJAGJFKGZ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H37 N9 O4 S
Molecular weight: 607.727
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 11
Heavy Atoms: 43
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[1-[[1-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-1,2,3-triazol-4-yl]methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-7-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H37N9O4S/c1-43(41,42)36-15-9-23(10-16-36)31-29-30-17-22-7-8-27(40)38(28(22)32-29)25-11-13-35(14-12-25)18-24-19-37(34-33-24)26(20-39)21-5-3-2-4-6-21/h2-8,17,19,23,25-26,39H,9-16,18,20H2,1H3,(H,30,31,32)/t26-/m1/s1
InChIKey InChI 1.06 IWMINHRFHDLPBA-AREMUKBSSA-N
SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=CC(=O)N(C4CCN(CC4)Cc5cn(nn5)[C@H](CO)c6ccccc6)c3n2
SMILES CACTVS 3.385 C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=CC(=O)N(C4CCN(CC4)Cc5cn(nn5)[CH](CO)c6ccccc6)c3n2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CS(=O)(=O)N1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCN(CC4)Cc5cn(nn5)[C@H](CO)c6ccccc6
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)N1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCN(CC4)Cc5cn(nn5)C(CO)c6ccccc6
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