Structural Complex
Chemical ID: A1DAH
IUPAC Name: (2S)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cncnc1)[C@H](c1ccccc1)C1CCN(C(=O)c2cn[nH]c2)CC1
InChI: InChI=1S/C21H22N6O2/c28-20(26-18-12-22-14-23-13-18)19(15-4-2-1-3-5-15)16-6-8-27(9-7-16)21(29)17-10-24-25-11-17/h1-5,10-14,16,19H,6-9H2,(H,24,25)(H,26,28)/t19-/m1/s1
InChI Key: VWHBHTHFUWROEG-LJQANCHMSA-N
Physiochemical Descriptor:
Formula: C23 H24 Cl N7 O2
Molecular weight: 465.935
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]acetamide
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-(4-chlorophenyl)-~{N}-[2-(iminomethyl)pyrimidin-5-yl]-2-[1-(1-methylpyrazol-4-yl)carbonylpiperidin-4-yl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(N1CCC(CC1)C(c1ccc(Cl)cc1)C(=O)Nc1cnc(C=N)nc1)c1cn(C)nc1
InChI InChI 1.06 InChI=1S/C23H24ClN7O2/c1-30-14-17(11-28-30)23(33)31-8-6-16(7-9-31)21(15-2-4-18(24)5-3-15)22(32)29-19-12-26-20(10-25)27-13-19/h2-5,10-14,16,21,25H,6-9H2,1H3,(H,29,32)/b25-10-/t21-/m1/s1
InChIKey InChI 1.06 NHXWRPAZLLXWIC-SMNLHKSPSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)C(=O)N2CCC(CC2)[C@H](C(=O)Nc3cnc(C=N)nc3)c4ccc(Cl)cc4
SMILES CACTVS 3.385 Cn1cc(cn1)C(=O)N2CCC(CC2)[CH](C(=O)Nc3cnc(C=N)nc3)c4ccc(Cl)cc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C\c1ncc(cn1)NC(=O)[C@H](c2ccc(cc2)Cl)C3CCN(CC3)C(=O)c4cnn(c4)C
SMILES OpenEye OEToolkits 3.1.0.0 Cn1cc(cn1)C(=O)N2CCC(CC2)C(c3ccc(cc3)Cl)C(=O)Nc4cnc(nc4)C=N
Feedback Form
Name
Email
Institute
Feedback