Structural Complex
Chemical ID: A1I4J
IUPAC Name: (3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc(C2(n3cc(-c4cncc(N5CCCC5)n4)nn3)COC2)ncc1N1CCC[C@@H](NCC2CC2)C1
InChI: InChI=1S/C27H35N9O/c1-2-10-34(9-1)26-15-28-14-23(31-26)24-17-36(33-32-24)27(18-37-19-27)25-8-7-22(13-30-25)35-11-3-4-21(16-35)29-12-20-5-6-20/h7-8,13-15,17,20-21,29H,1-6,9-12,16,18-19H2/t21-/m1/s1
InChI Key: BXXIEIRBQPUUPB-OAQYLSRUSA-N
Physiochemical Descriptor:
Formula: C27 H35 N9 O
Molecular weight: 501.627
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H35N9O/c1-2-10-34(9-1)26-15-28-14-23(31-26)24-17-36(33-32-24)27(18-37-19-27)25-8-7-22(13-30-25)35-11-3-4-21(16-35)29-12-20-5-6-20/h7-8,13-15,17,20-21,29H,1-6,9-12,16,18-19H2/t21-/m1/s1
InChIKey InChI 1.06 BXXIEIRBQPUUPB-OAQYLSRUSA-N
SMILES_CANONICAL CACTVS 3.385 C1CCN(C1)c2cncc(n2)c3cn(nn3)C4(COC4)c5ccc(cn5)N6CCC[C@H](C6)NCC7CC7
SMILES CACTVS 3.385 C1CCN(C1)c2cncc(n2)c3cn(nn3)C4(COC4)c5ccc(cn5)N6CCC[CH](C6)NCC7CC7
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ncc1N2CCC[C@H](C2)NCC3CC3)C4(COC4)n5cc(nn5)c6cncc(n6)N7CCCC7
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1N2CCCC(C2)NCC3CC3)C4(COC4)n5cc(nn5)c6cncc(n6)N7CCCC7
Feedback Form
Name
Email
Institute
Feedback