Structural Complex
Chemical ID: A1EYW
IUPAC Name: (2S)-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl-[4-(quinazolin-2-ylamino)cyclohexyl]amino]pyridin-3-yl]-2-fluoranyl-propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)N(c1ccc(N2CCCCC2)nc1)[C@H]1CC[C@H](Nc2ncc3ccccc3n2)CC1
InChI: InChI=1S/C32H37N7O/c40-32(35-21-24-9-3-1-4-10-24)39(28-17-18-30(33-23-28)38-19-7-2-8-20-38)27-15-13-26(14-16-27)36-31-34-22-25-11-5-6-12-29(25)37-31/h1,3-6,9-12,17-18,22-23,26-27H,2,7-8,13-16,19-21H2,(H,35,40)(H,34,36,37)/t26-,27-
InChI Key: JTNYYMPSQVAVMP-MCZWQBSQSA-N
Physiochemical Descriptor:
Formula: C38 H47 F2 N9 O2
Molecular weight: 699.836
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 14
Heavy Atoms: 51
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[(1~{S})-1-(4-fluorophenyl)ethyl]carbamoyl-[4-(quinazolin-2-ylamino)cyclohexyl]amino]pyridin-3-yl]-2-fluoranyl-propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C38H47F2N9O2/c1-24(39)36(50)45-34-21-32(23-41-35(34)48-19-17-30(18-20-48)47(3)4)49(38(51)43-25(2)26-9-11-28(40)12-10-26)31-15-13-29(14-16-31)44-37-42-22-27-7-5-6-8-33(27)46-37/h5-12,21-25,29-31H,13-20H2,1-4H3,(H,43,51)(H,45,50)(H,42,44,46)/t24-,25-,29-,31-/m0/s1
InChIKey InChI 1.06 PARIKSVHQJWZDT-GQUBXBKDSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](F)C(=O)Nc1cc(cnc1N2CC[C@H](CC2)N(C)C)N([C@@H]3CC[C@H](CC3)Nc4ncc5ccccc5n4)C(=O)N[C@@H](C)c6ccc(F)cc6
SMILES CACTVS 3.385 C[CH](F)C(=O)Nc1cc(cnc1N2CC[CH](CC2)N(C)C)N([CH]3CC[CH](CC3)Nc4ncc5ccccc5n4)C(=O)N[CH](C)c6ccc(F)cc6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc(cc1)F)NC(=O)N(c2cc(c(nc2)N3CCC(CC3)N(C)C)NC(=O)[C@H](C)F)C4CCC(CC4)Nc5ncc6ccccc6n5
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)F)NC(=O)N(c2cc(c(nc2)N3CCC(CC3)N(C)C)NC(=O)C(C)F)C4CCC(CC4)Nc5ncc6ccccc6n5
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