(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate

C117H118Cl2F2N32O8 — CID 157059084

IUPAC(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cc(F)cc(C(=O)OCC)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3ccc(F)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccc(CN4CCOCC4)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccnc3)nc12
InChIInChI=1S/C27H31N7O2.C25H25FN6O3.C22H20ClFN6O.C22H21ClN6O.C21H21N7O/c1-18-21(13-26(35)30-18)12-22-16-29-34-25(28-15-19-5-6-19)14-24(32-27(22)34)31-23-4-2-3-20(11-23)17-33-7-9-36-10-8-33;1-3-35-25(34)17-7-19(26)10-20(8-17)30-21-11-22(27-12-15-4-5-15)32-24(31-21)18(13-28-32)6-16-9-23(33)29-14(16)2;1-12-14(7-21(31)27-12)6-15-11-26-30-20(25-10-13-2-3-13)9-19(29-22(15)30)28-16-4-5-18(24)17(23)8-16;1-13-15(8-21(30)26-13)7-16-12-25-29-20(24-11-14-5-6-14)10-19(28-22(16)29)27-18-4-2-3-17(23)9-18;1-13-15(8-20(29)25-13)7-16-11-24-28-19(23-10-14-4-5-14)9-18(27-21(16)28)26-17-3-2-6-22-12-17/h2-4,11-12,14,16,19,28H,1,5-10,13,15,17H2,(H,30,35)(H,31,32);6-8,10-11,13,15,27H,2-5,9,12H2,1H3,(H,29,33)(H,30,31);4-6,8-9,11,13,25H,1-3,7,10H2,(H,27,31)(H,28,29);2-4,7,9-10,12,14,24H,1,5-6,8,11H2,(H,26,30)(H,27,28);2-3,6-7,9,11-12,14,23H,1,4-5,8,10H2,(H,25,29)(H,26,27)/b21-12+;16-6+;14-6+;2*15-7+
InChIKeyABCMCTISVXQVPR-XEQJJRPGSA-N
MW2209.35 g/mol
LogP19.55
Rot. Bonds34

About (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate

(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate (PubChem CID 157059084) has the molecular formula C117H118Cl2F2N32O8 and a molecular weight of 2209.35 g/mol. Its IUPAC name is (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Name(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate
PubChem CID157059084
Molecular FormulaC117H118Cl2F2N32O8
Molecular Weight2209.35 g/mol
Exact Mass2206.92
IUPAC Name(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cc(F)cc(C(=O)OCC)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3ccc(F)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccc(CN4CCOCC4)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccnc3)nc12
InChIInChI=1S/C27H31N7O2.C25H25FN6O3.C22H20ClFN6O.C22H21ClN6O.C21H21N7O/c1-18-21(13-26(35)30-18)12-22-16-29-34-25(28-15-19-5-6-19)14-24(32-27(22)34)31-23-4-2-3-20(11-23)17-33-7-9-36-10-8-33;1-3-35-25(34)17-7-19(26)10-20(8-17)30-21-11-22(27-12-15-4-5-15)32-24(31-21)18(13-28-32)6-16-9-23(33)29-14(16)2;1-12-14(7-21(31)27-12)6-15-11-26-30-20(25-10-13-2-3-13)9-19(29-22(15)30)28-16-4-5-18(24)17(23)8-16;1-13-15(8-21(30)26-13)7-16-12-25-29-20(24-11-14-5-6-14)10-19(28-22(16)29)27-18-4-2-3-17(23)9-18;1-13-15(8-20(29)25-13)7-16-11-24-28-19(23-10-14-4-5-14)9-18(27-21(16)28)26-17-3-2-6-22-12-17/h2-4,11-12,14,16,19,28H,1,5-10,13,15,17H2,(H,30,35)(H,31,32);6-8,10-11,13,15,27H,2-5,9,12H2,1H3,(H,29,33)(H,30,31);4-6,8-9,11,13,25H,1-3,7,10H2,(H,27,31)(H,28,29);2-4,7,9-10,12,14,24H,1,5-6,8,11H2,(H,26,30)(H,27,28);2-3,6-7,9,11-12,14,23H,1,4-5,8,10H2,(H,25,29)(H,26,27)/b21-12+;16-6+;14-6+;2*15-7+
InChIKeyABCMCTISVXQVPR-XEQJJRPGSA-N
XLogP19.55
TPSA468.41 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002209.35
LogP ≤ 519.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Analyze (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate with MolForge

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Related Compounds

4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;methyl 4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 158195131
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid;N-cyclohexyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(1-methylpiperidin-4-yl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 160602594
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;methyl 4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;N-(1-methylpiperidin-4-yl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 161090635
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;methyl 4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;N-(2-morpholin-4-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 161345353
CID 163785834
CID 163785834
Tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride
CID 167622521
butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine;5-cyclopropyl-1H-imidazole;bis(4-(4-cyclopropylimidazol-1-yl)-5-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);2,4-dichloro-5-methylpyridine
CID 157138835
(3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157432833
5-chloro-7-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 2-[(1R,5S)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;ethyl 2-[(1S,5R)-3-[5-chloro-7-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;ethyl 5-chloro-7-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 157544609
4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione
CID 157579204
(3E)-3-[[5-(3-chloroanilino)-7-[[1-(ethoxymethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(morpholin-4-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157653068
butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine;5-cyclopropyl-1H-imidazole;bis(4-(4-cyclopropylimidazol-1-yl)-5-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]pyridine-2-carboxamide);2,4-dichloro-5-methylpyridine;methane
CID 157779586

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
The IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate (CID 157059084) is (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate.
What is the SMILES notation for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
The canonical SMILES for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate is C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cc(F)cc(C(=O)OCC)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3ccc(F)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccc(CN4CCOCC4)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3cccnc3)nc12.
What is the InChIKey of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
The InChIKey is ABCMCTISVXQVPR-XEQJJRPGSA-N. The full InChI is InChI=1S/C27H31N7O2.C25H25FN6O3.C22H20ClFN6O.C22H21ClN6O.C21H21N7O/c1-18-21(13-26(35)30-18)12-22-16-29-34-25(28-15-19-5-6-19)14-24(32-27(22)34)31-23-4-2-3-20(11-23)17-33-7-9-36-10-8-33;1-3-35-25(34)17-7-19(26)10-20(8-17)30-21-11-22(27-12-15-4-5-15)32-24(31-21)18(13-28-32)6-16-9-23(33)29-14(16)2;1-12-14(7-21(31)27-12)6-15-11-26-30-20(25-10-13-2-3-13)9-19(29-22(15)30)28-16-4-5-18(24)17(23)8-16;1-13-15(8-21(30)26-13)7-16-12-25-29-20(24-11-14-5-6-14)10-19(28-22(16)29)27-18-4-2-3-17(23)9-18;1-13-15(8-20(29)25-13)7-16-11-24-28-19(23-10-14-4-5-14)9-18(27-21(16)28)26-17-3-2-6-22-12-17/h2-4,11-12,14,16,19,28H,1,5-10,13,15,17H2,(H,30,35)(H,31,32);6-8,10-11,13,15,27H,2-5,9,12H2,1H3,(H,29,33)(H,30,31);4-6,8-9,11,13,25H,1-3,7,10H2,(H,27,31)(H,28,29);2-4,7,9-10,12,14,24H,1,5-6,8,11H2,(H,26,30)(H,27,28);2-3,6-7,9,11-12,14,23H,1,4-5,8,10H2,(H,25,29)(H,26,27)/b21-12+;16-6+;14-6+;2*15-7+.
What are the key properties of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate has a molecular weight of 2209.35 g/mol, XLogP of 19.55, 34 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate is sourced from PubChem (CID 157059084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).