About (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
(3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (PubChem CID 158944726) has the molecular formula C110H112ClN35O11S5
and a molecular weight of 2299.15 g/mol. Its IUPAC name is (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?
The IUPAC name of (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (CID 158944726) is (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCC(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCN4CCOCC4)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(Cl)s3)nc12.N[C@H]1CCN(C(=O)c2cc(-c3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cs2)C1.[2H]C([2H])([2H])N(C)C(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=c4\[nH]c(=O)[nH]c4=C)c3n2)s1.
What is the InChIKey of (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?
The InChIKey is JKRIAGJYHFGEDU-MLXCNXDASA-N. The full InChI is InChI=1S/C25H28N8O3S.C23H23N7O3S.C23H25N7O2S.C21H21N7O2S.C18H15ClN6OS/c1-15-18(31-25(35)28-15)12-16-14-27-33-22(29-17-2-3-17)13-19(30-23(16)33)20-4-5-21(37-20)24(34)26-6-7-32-8-10-36-11-9-32;24-15-3-4-29(10-15)23(33)18-6-14(11-34-18)17-8-19(26-16-1-2-16)30-21(27-17)13(9-25-30)5-12-7-20(31)28-22(12)32;1-12(2)10-24-22(31)19-7-6-18(33-19)17-9-20(27-15-4-5-15)30-21(28-17)14(11-25-30)8-16-13(3)26-23(32)29-16;1-11-14(26-21(30)23-11)8-12-10-22-28-18(24-13-4-5-13)9-15(25-19(12)28)16-6-7-17(31-16)20(29)27(2)3;1-9-12(24-18(26)21-9)6-10-8-20-25-16(22-11-2-3-11)7-13(23-17(10)25)14-4-5-15(19)27-14/h4-5,12-14,17,29H,1-3,6-11H2,(H,26,34)(H2,28,31,35);5-6,8-9,11,15-16,26H,1-4,7,10,24H2,(H,28,31,32);6-9,11-12,15,27H,3-5,10H2,1-2H3,(H,24,31)(H2,26,29,32);6-10,13,24H,1,4-5H2,2-3H3,(H2,23,26,30);4-8,11,22H,1-3H2,(H2,21,24,26)/b18-12-;12-5+;16-8-;14-8-;12-6-/t;15-;;;/m.0.../s1/i;;;2D3;.
What are the key properties of (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?
(3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide has a molecular weight of 2299.15 g/mol, XLogP of 6.59, 30 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]thiophen-3-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4Z)-4-[[5-(5-chlorothiophen-2-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methylpropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(trideuteriomethyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 158944726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).