(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C180H170F10N32O12S6 — CID 158830475

IUPAC(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccc(F)c3ccccc23)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccccc2-c2c(F)cccc2F)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2cnccc2-c2c(F)cccc2F)CC1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccc(F)c5ccccc45)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4cnccc4-c4c(F)cccc4F)CC3)n2)S1
InChIInChI=1S/C34H31F2N5O2S.C33H30F2N6O2S.C32H30FN5O2S.C28H27F2N5O2S.C27H26F2N6O2S.C26H26FN5O2S/c35-28-11-6-12-29(36)31(28)27-10-5-4-9-23(27)20-38-24-13-15-26(16-14-24)41(21-22-7-2-1-3-8-22)33-37-18-17-25(39-33)19-30-32(42)40-34(43)44-30;34-27-7-4-8-28(35)30(27)26-14-15-36-18-22(26)19-38-23-9-11-25(12-10-23)41(20-21-5-2-1-3-6-21)32-37-16-13-24(39-32)17-29-31(42)40-33(43)44-29;33-28-15-10-22(26-8-4-5-9-27(26)28)19-35-23-11-13-25(14-12-23)38(20-21-6-2-1-3-7-21)31-34-17-16-24(36-31)18-29-30(39)37-32(40)41-29;1-35(27-31-14-13-19(33-27)15-24-26(36)34-28(37)38-24)20-11-9-18(10-12-20)32-16-17-5-2-3-6-21(17)25-22(29)7-4-8-23(25)30;1-35(26-31-12-9-18(33-26)13-23-25(36)34-27(37)38-23)19-7-5-17(6-8-19)32-15-16-14-30-11-10-20(16)24-21(28)3-2-4-22(24)29;1-32(25-28-13-12-18(30-25)14-23-24(33)31-26(34)35-23)19-9-7-17(8-10-19)29-15-16-6-11-22(27)21-5-3-2-4-20(16)21/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43);1-8,13-18,23,25,38H,9-12,19-20H2,(H,40,42,43);1-10,15-18,23,25,35H,11-14,19-20H2,(H,37,39,40);2-8,13-15,18,20,32H,9-12,16H2,1H3,(H,34,36,37);2-4,9-14,17,19,32H,5-8,15H2,1H3,(H,34,36,37);2-6,11-14,17,19,29H,7-10,15H2,1H3,(H,31,33,34)/b30-19-;29-17-;29-18-;24-15-;23-13-;23-14-
InChIKeyIWZBNKNPTLDWIK-JXXLMPPRSA-N
MW3355.93 g/mol
LogP33.89
Rot. Bonds46

About (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 158830475) has the molecular formula C180H170F10N32O12S6 and a molecular weight of 3355.93 g/mol. Its IUPAC name is (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID158830475
Molecular FormulaC180H170F10N32O12S6
Molecular Weight3355.93 g/mol
Exact Mass3353.18
IUPAC Name(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccc(F)c3ccccc23)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccccc2-c2c(F)cccc2F)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2cnccc2-c2c(F)cccc2F)CC1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccc(F)c5ccccc45)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4cnccc4-c4c(F)cccc4F)CC3)n2)S1
InChIInChI=1S/C34H31F2N5O2S.C33H30F2N6O2S.C32H30FN5O2S.C28H27F2N5O2S.C27H26F2N6O2S.C26H26FN5O2S/c35-28-11-6-12-29(36)31(28)27-10-5-4-9-23(27)20-38-24-13-15-26(16-14-24)41(21-22-7-2-1-3-8-22)33-37-18-17-25(39-33)19-30-32(42)40-34(43)44-30;34-27-7-4-8-28(35)30(27)26-14-15-36-18-22(26)19-38-23-9-11-25(12-10-23)41(20-21-5-2-1-3-6-21)32-37-16-13-24(39-32)17-29-31(42)40-33(43)44-29;33-28-15-10-22(26-8-4-5-9-27(26)28)19-35-23-11-13-25(14-12-23)38(20-21-6-2-1-3-7-21)31-34-17-16-24(36-31)18-29-30(39)37-32(40)41-29;1-35(27-31-14-13-19(33-27)15-24-26(36)34-28(37)38-24)20-11-9-18(10-12-20)32-16-17-5-2-3-6-21(17)25-22(29)7-4-8-23(25)30;1-35(26-31-12-9-18(33-26)13-23-25(36)34-27(37)38-23)19-7-5-17(6-8-19)32-15-16-14-30-11-10-20(16)24-21(28)3-2-4-22(24)29;1-32(25-28-13-12-18(30-25)14-23-24(33)31-26(34)35-23)19-9-7-17(8-10-19)29-15-16-6-11-22(27)21-5-3-2-4-20(16)21/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43);1-8,13-18,23,25,38H,9-12,19-20H2,(H,40,42,43);1-10,15-18,23,25,35H,11-14,19-20H2,(H,37,39,40);2-8,13-15,18,20,32H,9-12,16H2,1H3,(H,34,36,37);2-4,9-14,17,19,32H,5-8,15H2,1H3,(H,34,36,37);2-6,11-14,17,19,29H,7-10,15H2,1H3,(H,31,33,34)/b30-19-;29-17-;29-18-;24-15-;23-13-;23-14-
InChIKeyIWZBNKNPTLDWIK-JXXLMPPRSA-N
XLogP33.89
TPSA549.10 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds46
Heavy Atoms240
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003355.93
LogP ≤ 533.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 158830475) is (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccc(F)c3ccccc23)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccccc2-c2c(F)cccc2F)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2cnccc2-c2c(F)cccc2F)CC1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccc(F)c5ccccc45)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4cnccc4-c4c(F)cccc4F)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IWZBNKNPTLDWIK-JXXLMPPRSA-N. The full InChI is InChI=1S/C34H31F2N5O2S.C33H30F2N6O2S.C32H30FN5O2S.C28H27F2N5O2S.C27H26F2N6O2S.C26H26FN5O2S/c35-28-11-6-12-29(36)31(28)27-10-5-4-9-23(27)20-38-24-13-15-26(16-14-24)41(21-22-7-2-1-3-8-22)33-37-18-17-25(39-33)19-30-32(42)40-34(43)44-30;34-27-7-4-8-28(35)30(27)26-14-15-36-18-22(26)19-38-23-9-11-25(12-10-23)41(20-21-5-2-1-3-6-21)32-37-16-13-24(39-32)17-29-31(42)40-33(43)44-29;33-28-15-10-22(26-8-4-5-9-27(26)28)19-35-23-11-13-25(14-12-23)38(20-21-6-2-1-3-7-21)31-34-17-16-24(36-31)18-29-30(39)37-32(40)41-29;1-35(27-31-14-13-19(33-27)15-24-26(36)34-28(37)38-24)20-11-9-18(10-12-20)32-16-17-5-2-3-6-21(17)25-22(29)7-4-8-23(25)30;1-35(26-31-12-9-18(33-26)13-23-25(36)34-27(37)38-23)19-7-5-17(6-8-19)32-15-16-14-30-11-10-20(16)24-21(28)3-2-4-22(24)29;1-32(25-28-13-12-18(30-25)14-23-24(33)31-26(34)35-23)19-9-7-17(8-10-19)29-15-16-6-11-22(27)21-5-3-2-4-20(16)21/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43);1-8,13-18,23,25,38H,9-12,19-20H2,(H,40,42,43);1-10,15-18,23,25,35H,11-14,19-20H2,(H,37,39,40);2-8,13-15,18,20,32H,9-12,16H2,1H3,(H,34,36,37);2-4,9-14,17,19,32H,5-8,15H2,1H3,(H,34,36,37);2-6,11-14,17,19,29H,7-10,15H2,1H3,(H,31,33,34)/b30-19-;29-17-;29-18-;24-15-;23-13-;23-14-.
What are the key properties of (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 3355.93 g/mol, XLogP of 33.89, 46 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoronaphthalen-1-yl)methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158830475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).