About (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate
(4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate (PubChem CID 158330663) has the molecular formula C116H121N33O14S5
and a molecular weight of 2367.83 g/mol. Its IUPAC name is (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate.
Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
The IUPAC name of (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate (CID 158330663) is (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate.
What is the SMILES notation for (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
The canonical SMILES for (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N4CCC(N)C4)s3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCCC(=O)OCC)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCCO)s3)nc12.CC(C)N(C)C(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.[2H]C([2H])([2H])N(C(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=C)c3n2)s1)C([2H])([2H])[2H].
What is the InChIKey of (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
The InChIKey is UCCDOFNAIQHTOU-DMTCRENUSA-N. The full InChI is InChI=1S/C26H28N6O4S.C24H25N7O2S.2C22H23N7O3S.C22H22N6O2S/c1-3-36-24(34)5-4-10-27-26(35)21-9-8-20(37-21)19-13-22(30-18-6-7-18)32-25(31-19)17(14-28-32)11-16-12-23(33)29-15(16)2;1-13-14(9-22(32)27-13)8-15-11-26-31-21(28-17-2-3-17)10-18(29-23(15)31)19-4-5-20(34-19)24(33)30-7-6-16(25)12-30;1-11(2)28(3)21(31)17-7-6-16(33-17)14-9-18(24-13-4-5-13)29-19(25-14)12(10-23-29)8-15-20(30)27-22(32)26-15;1-12-15(28-22(32)25-12)9-13-11-24-29-19(26-14-3-4-14)10-16(27-20(13)29)17-5-6-18(33-17)21(31)23-7-2-8-30;1-12-13(9-20(29)24-12)8-14-11-23-28-19(25-15-4-5-15)10-16(26-21(14)28)17-6-7-18(31-17)22(30)27(2)3/h8-9,11,13-14,18,30H,2-7,10,12H2,1H3,(H,27,35)(H,29,33);4-5,8,10-11,16-17,28H,1-3,6-7,9,12,25H2,(H,27,32);6-11,13,30H,4-5H2,1-3H3,(H2,26,27,32);5-6,9-11,14,26,30H,1-4,7-8H2,(H,23,31)(H2,25,28,32);6-8,10-11,15,25H,1,4-5,9H2,2-3H3,(H,24,29)/b16-11+;14-8+;12-8?,24-18+;15-9-;13-8+/i;;;;2D3,3D3.
What are the key properties of (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
(4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate has a molecular weight of 2367.83 g/mol, XLogP of 10.97, 35 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-bis(trideuteriomethyl)thiophene-2-carboxamide;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-propan-2-ylthiophene-2-carboxamide;ethyl 4-[[5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 158330663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).