tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide

C107H100N28O11S3 — CID 159210518

About tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide

tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 159210518) has the molecular formula C107H100N28O11S3 and a molecular weight of 2050.36 g/mol. Its IUPAC name is tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
• PubChem CID: 159210518
• Molecular Formula: C107H100N28O11S3
• Molecular Weight: 2050.36 g/mol
• Exact Mass: 2048.73
• IUPAC Name: tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C#N)s4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)OC(C)(C)C)s4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3cc(C)c(O)c(C)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3cccc(OC)c3)nc12.NC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1
• InChI: InChI=1S/C24H25N5O3S.C23H23N5O2.C22H21N5O2.C20H16N6OS.C18H15N7O3S/c1-13-9-14(22(30)26-13)10-15-12-25-29-20(27-16-5-6-16)11-17(28-21(15)29)18-7-8-19(33-18)23(31)32-24(2,3)4;1-12-6-16(7-13(2)22(12)30)19-10-20(26-18-4-5-18)28-23(27-19)17(11-24-28)8-15-9-21(29)25-14(15)3;1-13-15(10-21(28)24-13)8-16-12-23-27-20(25-17-6-7-17)11-19(26-22(16)27)14-4-3-5-18(9-14)29-2;1-11-6-12(20(27)23-11)7-13-10-22-26-18(24-14-2-3-14)8-16(25-19(13)26)17-5-4-15(9-21)28-17;19-15(26)13-4-3-12(29-13)10-6-14(21-9-1-2-9)25-16(22-10)8(7-20-25)5-11-17(27)24-18(28)23-11/h7-8,10-12,16,27H,1,5-6,9H2,2-4H3,(H,26,30);6-8,10-11,18,26,30H,3-5,9H2,1-2H3,(H,25,29);3-5,8-9,11-12,17,25H,1,6-7,10H2,2H3,(H,24,28);4-5,7-8,10,14,24H,1-3,6H2,(H,23,27);3-7,9,27H,1-2H2,(H2,19,26)(H2,23,24,28)/b14-10+;2*15-8+;12-7+;8-5?,21-14+
• InChIKey: YKECCIMYYYOUMG-KRTDVUMFSA-N
• XLogP: 14.72
• TPSA: 519.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.36
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The IUPAC name of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (CID 159210518) is tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The canonical SMILES for tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C#N)s4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)OC(C)(C)C)s4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3cc(C)c(O)c(C)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3cccc(OC)c3)nc12.NC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.

What is the InChIKey of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The InChIKey is YKECCIMYYYOUMG-KRTDVUMFSA-N. The full InChI is InChI=1S/C24H25N5O3S.C23H23N5O2.C22H21N5O2.C20H16N6OS.C18H15N7O3S/c1-13-9-14(22(30)26-13)10-15-12-25-29-20(27-16-5-6-16)11-17(28-21(15)29)18-7-8-19(33-18)23(31)32-24(2,3)4;1-12-6-16(7-13(2)22(12)30)19-10-20(26-18-4-5-18)28-23(27-19)17(11-24-28)8-15-9-21(29)25-14(15)3;1-13-15(10-21(28)24-13)8-16-12-23-27-20(25-17-6-7-17)11-19(26-22(16)27)14-4-3-5-18(9-14)29-2;1-11-6-12(20(27)23-11)7-13-10-22-26-18(24-14-2-3-14)8-16(25-19(13)26)17-5-4-15(9-21)28-17;19-15(26)13-4-3-12(29-13)10-6-14(21-9-1-2-9)25-16(22-10)8(7-20-25)5-11-17(27)24-18(28)23-11/h7-8,10-12,16,27H,1,5-6,9H2,2-4H3,(H,26,30);6-8,10-11,18,26,30H,3-5,9H2,1-2H3,(H,25,29);3-5,8-9,11-12,17,25H,1,6-7,10H2,2H3,(H,24,28);4-5,7-8,10,14,24H,1-3,6H2,(H,23,27);3-7,9,27H,1-2H2,(H2,19,26)(H2,23,24,28)/b14-10+;2*15-8+;12-7+;8-5?,21-14+.

What are the key properties of tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 2050.36 g/mol, XLogP of 14.72, 22 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(4-hydroxy-3,5-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 159210518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).