(4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C115H120FN33O7 — CID 159633906

IUPAC(4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc(C)cn3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc4c(c3)OCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3cccc(C)n3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ncccc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccccc3F)nc12
InChIInChI=1S/C24H24N6O3.3C23H25N7O.C22H21FN6O/c1-13(15-3-6-19-20(8-15)33-12-32-19)26-21-10-22(28-18-4-5-18)30-24(29-21)17(11-25-30)7-16-9-23(31)27-14(16)2;1-13-4-7-19(24-11-13)15(3)26-20-10-21(28-18-5-6-18)30-23(29-20)17(12-25-30)8-16-9-22(31)27-14(16)2;1-13-5-4-8-24-22(13)15(3)26-19-11-20(28-18-6-7-18)30-23(29-19)17(12-25-30)9-16-10-21(31)27-14(16)2;1-13-5-4-6-19(25-13)15(3)26-20-11-21(28-18-7-8-18)30-23(29-20)17(12-24-30)9-16-10-22(31)27-14(16)2;1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-17-6-7-17)10-19(28-22(16)29)24-11-14-4-2-3-5-18(14)23/h3,6-8,10-11,13,18,28H,2,4-5,9,12H2,1H3,(H,26,29)(H,27,31);4,7-8,10-12,15,18,28H,2,5-6,9H2,1,3H3,(H,26,29)(H,27,31);4-5,8-9,11-12,15,18,28H,2,6-7,10H2,1,3H3,(H,26,29)(H,27,31);4-6,9,11-12,15,18,28H,2,7-8,10H2,1,3H3,(H,26,29)(H,27,31);2-5,8,10,12,17,27H,1,6-7,9,11H2,(H,24,28)(H,26,30)/b16-7+;16-8+;2*16-9+;15-8+
InChIKeyMPMKJKQKOLRFEX-CTISFDFVSA-N
MW2095.45 g/mol
LogP17.89
Rot. Bonds30

About (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159633906) has the molecular formula C115H120FN33O7 and a molecular weight of 2095.45 g/mol. Its IUPAC name is (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID159633906
Molecular FormulaC115H120FN33O7
Molecular Weight2095.45 g/mol
Exact Mass2094.00
IUPAC Name(4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc(C)cn3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc4c(c3)OCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3cccc(C)n3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ncccc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccccc3F)nc12
InChIInChI=1S/C24H24N6O3.3C23H25N7O.C22H21FN6O/c1-13(15-3-6-19-20(8-15)33-12-32-19)26-21-10-22(28-18-4-5-18)30-24(29-21)17(11-25-30)7-16-9-23(31)27-14(16)2;1-13-4-7-19(24-11-13)15(3)26-20-10-21(28-18-5-6-18)30-23(29-20)17(12-25-30)8-16-9-22(31)27-14(16)2;1-13-5-4-8-24-22(13)15(3)26-19-11-20(28-18-6-7-18)30-23(29-19)17(12-25-30)9-16-10-21(31)27-14(16)2;1-13-5-4-6-19(25-13)15(3)26-20-11-21(28-18-7-8-18)30-23(29-20)17(12-24-30)9-16-10-22(31)27-14(16)2;1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-17-6-7-17)10-19(28-22(16)29)24-11-14-4-2-3-5-18(14)23/h3,6-8,10-11,13,18,28H,2,4-5,9,12H2,1H3,(H,26,29)(H,27,31);4,7-8,10-12,15,18,28H,2,5-6,9H2,1,3H3,(H,26,29)(H,27,31);4-5,8-9,11-12,15,18,28H,2,6-7,10H2,1,3H3,(H,26,29)(H,27,31);4-6,9,11-12,15,18,28H,2,7-8,10H2,1,3H3,(H,26,29)(H,27,31);2-5,8,10,12,17,27H,1,6-7,9,11H2,(H,24,28)(H,26,30)/b16-7+;16-8+;2*16-9+;15-8+
InChIKeyMPMKJKQKOLRFEX-CTISFDFVSA-N
XLogP17.89
TPSA473.88 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002095.45
LogP ≤ 517.89
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Analyze (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Related Compounds

(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine
CID 139569424
2,2-Bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride
CID 142767494
2,2-bis[5-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride
CID 142767496
2,2-Bis[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride
CID 142767500
3-[3-[2-[3-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethoxy]-4-methoxyphenyl]-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 156102848
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157068880
2-(3,4-dimethoxyphenyl)-7-(2-methyl-4-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;2-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2-ethylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;7-piperazin-1-yl-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one
CID 157606880
(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3-methoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158200963
N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-ylpyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 159007680
5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;(5S,7R)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 159144904
5-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;(5S,7R)-5-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;(5R,7S)-5-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 160499579
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-methyl-4-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 161310149

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159633906) is (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc(C)cn3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc4c(c3)OCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3cccc(C)n3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ncccc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccccc3F)nc12.
What is the InChIKey of (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is MPMKJKQKOLRFEX-CTISFDFVSA-N. The full InChI is InChI=1S/C24H24N6O3.3C23H25N7O.C22H21FN6O/c1-13(15-3-6-19-20(8-15)33-12-32-19)26-21-10-22(28-18-4-5-18)30-24(29-21)17(11-25-30)7-16-9-23(31)27-14(16)2;1-13-4-7-19(24-11-13)15(3)26-20-10-21(28-18-5-6-18)30-23(29-20)17(12-25-30)8-16-9-22(31)27-14(16)2;1-13-5-4-8-24-22(13)15(3)26-19-11-20(28-18-6-7-18)30-23(29-19)17(12-25-30)9-16-10-21(31)27-14(16)2;1-13-5-4-6-19(25-13)15(3)26-20-11-21(28-18-7-8-18)30-23(29-20)17(12-24-30)9-16-10-22(31)27-14(16)2;1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-17-6-7-17)10-19(28-22(16)29)24-11-14-4-2-3-5-18(14)23/h3,6-8,10-11,13,18,28H,2,4-5,9,12H2,1H3,(H,26,29)(H,27,31);4,7-8,10-12,15,18,28H,2,5-6,9H2,1,3H3,(H,26,29)(H,27,31);4-5,8-9,11-12,15,18,28H,2,6-7,10H2,1,3H3,(H,26,29)(H,27,31);4-6,9,11-12,15,18,28H,2,7-8,10H2,1,3H3,(H,26,29)(H,27,31);2-5,8,10,12,17,27H,1,6-7,9,11H2,(H,24,28)(H,26,30)/b16-7+;16-8+;2*16-9+;15-8+.
What are the key properties of (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2095.45 g/mol, XLogP of 17.89, 30 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159633906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).