(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C105H94F5N29O5 — CID 159330132

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(N(C)C)nc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(F)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccnc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccnc(F)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H18F3N5O.C22H23N7O.C21H18FN5O.C20H17FN6O.C20H18N6O/c1-12-14(9-20(31)27-12)7-15-11-26-30-19(28-17-5-6-17)10-18(29-21(15)30)13-3-2-4-16(8-13)22(23,24)25;1-13-8-15(22(30)25-13)9-16-12-24-29-20(26-17-5-6-17)10-18(27-21(16)29)14-4-7-19(23-11-14)28(2)3;1-12-7-14(21(28)24-12)8-15-11-23-27-19(25-17-5-6-17)10-18(26-20(15)27)13-3-2-4-16(22)9-13;1-11-6-13(20(28)24-11)7-14-10-23-27-18(25-15-2-3-15)9-16(26-19(14)27)12-4-5-22-17(21)8-12;1-12-7-14(20(27)23-12)8-15-11-22-26-18(24-16-4-5-16)9-17(25-19(15)26)13-3-2-6-21-10-13/h2-4,7-8,10-11,17,28H,1,5-6,9H2,(H,27,31);4,7,9-12,17,26H,1,5-6,8H2,2-3H3,(H,25,30);2-4,8-11,17,25H,1,5-7H2,(H,24,28);4-5,7-10,15,25H,1-3,6H2,(H,24,28);2-3,6,8-11,16,24H,1,4-5,7H2,(H,23,27)/b14-7+;15-9+;14-8+;13-7+;14-8+
InChIKeyLEWHJHHTGOHTRQ-IGNFWSMQSA-N
MW1937.09 g/mol
LogP16.49
Rot. Bonds21

About (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159330132) has the molecular formula C105H94F5N29O5 and a molecular weight of 1937.09 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID159330132
Molecular FormulaC105H94F5N29O5
Molecular Weight1937.09 g/mol
Exact Mass1935.79
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(N(C)C)nc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(F)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccnc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccnc(F)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H18F3N5O.C22H23N7O.C21H18FN5O.C20H17FN6O.C20H18N6O/c1-12-14(9-20(31)27-12)7-15-11-26-30-19(28-17-5-6-17)10-18(29-21(15)30)13-3-2-4-16(8-13)22(23,24)25;1-13-8-15(22(30)25-13)9-16-12-24-29-20(26-17-5-6-17)10-18(27-21(16)29)14-4-7-19(23-11-14)28(2)3;1-12-7-14(21(28)24-12)8-15-11-23-27-19(25-17-5-6-17)10-18(26-20(15)27)13-3-2-4-16(22)9-13;1-11-6-13(20(28)24-11)7-14-10-23-27-18(25-15-2-3-15)9-16(26-19(14)27)12-4-5-22-17(21)8-12;1-12-7-14(20(27)23-12)8-15-11-22-26-18(24-16-4-5-16)9-17(25-19(15)26)13-3-2-6-21-10-13/h2-4,7-8,10-11,17,28H,1,5-6,9H2,(H,27,31);4,7,9-12,17,26H,1,5-6,8H2,2-3H3,(H,25,30);2-4,8-11,17,25H,1,5-7H2,(H,24,28);4-5,7-10,15,25H,1-3,6H2,(H,24,28);2-3,6,8-11,16,24H,1,4-5,7H2,(H,23,27)/b14-7+;15-9+;14-8+;13-7+;14-8+
InChIKeyLEWHJHHTGOHTRQ-IGNFWSMQSA-N
XLogP16.49
TPSA398.51 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001937.09
LogP ≤ 516.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Related Compounds

N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-((1-methyl-1H-pyrazol-5-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538683
3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide
CID 87152389
3-[[7-[[2-[4-Cyclopropyl-2-[[4-[(2-oxopyrrolidin-3-ylidene)methyl]-5-propylpyrazol-1-yl]methyl]butyl]cyclopropyl]methylamino]-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 123578808
N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-(3-fluoropyrrolidin-1-yl)-1-[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123839257
2-[[6-[[2-[[[2-[[6-[Bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide
CID 126693280
5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 153217276
3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
CID 155376547
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine
CID 155376550
4-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-(difluoromethyl)pyrazol-3-yl]-6-[(7R)-5-[(2,4-difluorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376640
CID 157103917
CID 157103917
(3E)-3-[[5-[(3-chlorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(4-chlorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-morpholin-4-yl-2-phenylpropyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 157133660
N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-[(1-methylpiperidin-4-yl)methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157192480

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159330132) is (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(N(C)C)nc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(F)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccnc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccnc(F)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is LEWHJHHTGOHTRQ-IGNFWSMQSA-N. The full InChI is InChI=1S/C22H18F3N5O.C22H23N7O.C21H18FN5O.C20H17FN6O.C20H18N6O/c1-12-14(9-20(31)27-12)7-15-11-26-30-19(28-17-5-6-17)10-18(29-21(15)30)13-3-2-4-16(8-13)22(23,24)25;1-13-8-15(22(30)25-13)9-16-12-24-29-20(26-17-5-6-17)10-18(27-21(16)29)14-4-7-19(23-11-14)28(2)3;1-12-7-14(21(28)24-12)8-15-11-23-27-19(25-17-5-6-17)10-18(26-20(15)27)13-3-2-4-16(22)9-13;1-11-6-13(20(28)24-11)7-14-10-23-27-18(25-15-2-3-15)9-16(26-19(14)27)12-4-5-22-17(21)8-12;1-12-7-14(20(27)23-12)8-15-11-22-26-18(24-16-4-5-16)9-17(25-19(15)26)13-3-2-6-21-10-13/h2-4,7-8,10-11,17,28H,1,5-6,9H2,(H,27,31);4,7,9-12,17,26H,1,5-6,8H2,2-3H3,(H,25,30);2-4,8-11,17,25H,1,5-7H2,(H,24,28);4-5,7-10,15,25H,1-3,6H2,(H,24,28);2-3,6,8-11,16,24H,1,4-5,7H2,(H,23,27)/b14-7+;15-9+;14-8+;13-7+;14-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1937.09 g/mol, XLogP of 16.49, 21 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159330132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).