(3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C108H97ClN30O14S2 — CID 158056058

IUPAC(3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1)S(C)(=O)=O.N#Cc1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(CN5CCOCC5)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.[C-]#[N+]c1ccc(Nc2nc3c(/C=C4/CC(=O)NC4=O)cnn3c(NC3CC3)c2C)c(Cl)c1
InChIInChI=1S/C25H26N6O3.C22H18ClN7O2.C22H22N6O4S.C20H17N5O3.C19H14N6O2S/c32-23-12-18(25(33)29-23)11-19-14-26-31-22(27-20-4-5-20)13-21(28-24(19)31)17-3-1-2-16(10-17)15-30-6-8-34-9-7-30;1-11-19(27-17-6-5-15(24-2)9-16(17)23)29-21-13(7-12-8-18(31)28-22(12)32)10-25-30(21)20(11)26-14-3-4-14;1-27(33(2,31)32)17-5-3-4-13(9-17)18-11-19(24-16-6-7-16)28-21(25-18)15(12-23-28)8-14-10-20(29)26-22(14)30;26-15-3-1-2-11(7-15)16-9-17(22-14-4-5-14)25-19(23-16)13(10-21-25)6-12-8-18(27)24-20(12)28;20-8-13-3-4-15(28-13)14-7-16(22-12-1-2-12)25-18(23-14)11(9-21-25)5-10-6-17(26)24-19(10)27/h1-3,10-11,13-14,20,27H,4-9,12,15H2,(H,29,32,33);5-7,9-10,14,26H,3-4,8H2,1H3,(H,27,29)(H,28,31,32);3-5,8-9,11-12,16,24H,6-7,10H2,1-2H3,(H,26,29,30);1-3,6-7,9-10,14,22,26H,4-5,8H2,(H,24,27,28);3-5,7,9,12,22H,1-2,6H2,(H,24,26,27)/b18-11+;12-7-;14-8+;12-6+;10-5+
InChIKeyFKBJQBZUYIEMDH-ILCHWENKSA-N
MW2138.75 g/mol
LogP12.46
Rot. Bonds25

About (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158056058) has the molecular formula C108H97ClN30O14S2 and a molecular weight of 2138.75 g/mol. Its IUPAC name is (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID158056058
Molecular FormulaC108H97ClN30O14S2
Molecular Weight2138.75 g/mol
Exact Mass2136.69
IUPAC Name(3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1)S(C)(=O)=O.N#Cc1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(CN5CCOCC5)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.[C-]#[N+]c1ccc(Nc2nc3c(/C=C4/CC(=O)NC4=O)cnn3c(NC3CC3)c2C)c(Cl)c1
InChIInChI=1S/C25H26N6O3.C22H18ClN7O2.C22H22N6O4S.C20H17N5O3.C19H14N6O2S/c32-23-12-18(25(33)29-23)11-19-14-26-31-22(27-20-4-5-20)13-21(28-24(19)31)17-3-1-2-16(10-17)15-30-6-8-34-9-7-30;1-11-19(27-17-6-5-15(24-2)9-16(17)23)29-21-13(7-12-8-18(31)28-22(12)32)10-25-30(21)20(11)26-14-3-4-14;1-27(33(2,31)32)17-5-3-4-13(9-17)18-11-19(24-16-6-7-16)28-21(25-18)15(12-23-28)8-14-10-20(29)26-22(14)30;26-15-3-1-2-11(7-15)16-9-17(22-14-4-5-14)25-19(23-16)13(10-21-25)6-12-8-18(27)24-20(12)28;20-8-13-3-4-15(28-13)14-7-16(22-12-1-2-12)25-18(23-14)11(9-21-25)5-10-6-17(26)24-19(10)27/h1-3,10-11,13-14,20,27H,4-9,12,15H2,(H,29,32,33);5-7,9-10,14,26H,3-4,8H2,1H3,(H,27,29)(H,28,31,32);3-5,8-9,11-12,16,24H,6-7,10H2,1-2H3,(H,26,29,30);1-3,6-7,9-10,14,22,26H,4-5,8H2,(H,24,27,28);3-5,7,9,12,22H,1-2,6H2,(H,24,26,27)/b18-11+;12-7-;14-8+;12-6+;10-5+
InChIKeyFKBJQBZUYIEMDH-ILCHWENKSA-N
XLogP12.46
TPSA552.21 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002138.75
LogP ≤ 512.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157090093
(3E)-3-[[7-(cyclopropylamino)-5-[3-(cyclopropylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158420295
(4Z)-4-[[7-(cyclopropylamino)-5-[3-(cyclopropylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(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;N-[3-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile
CID 158914800
(3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 160728417

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158056058) is (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN(c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1)S(C)(=O)=O.N#Cc1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(CN5CCOCC5)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.[C-]#[N+]c1ccc(Nc2nc3c(/C=C4/CC(=O)NC4=O)cnn3c(NC3CC3)c2C)c(Cl)c1.
What is the InChIKey of (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is FKBJQBZUYIEMDH-ILCHWENKSA-N. The full InChI is InChI=1S/C25H26N6O3.C22H18ClN7O2.C22H22N6O4S.C20H17N5O3.C19H14N6O2S/c32-23-12-18(25(33)29-23)11-19-14-26-31-22(27-20-4-5-20)13-21(28-24(19)31)17-3-1-2-16(10-17)15-30-6-8-34-9-7-30;1-11-19(27-17-6-5-15(24-2)9-16(17)23)29-21-13(7-12-8-18(31)28-22(12)32)10-25-30(21)20(11)26-14-3-4-14;1-27(33(2,31)32)17-5-3-4-13(9-17)18-11-19(24-16-6-7-16)28-21(25-18)15(12-23-28)8-14-10-20(29)26-22(14)30;26-15-3-1-2-11(7-15)16-9-17(22-14-4-5-14)25-19(23-16)13(10-21-25)6-12-8-18(27)24-20(12)28;20-8-13-3-4-15(28-13)14-7-16(22-12-1-2-12)25-18(23-14)11(9-21-25)5-10-6-17(26)24-19(10)27/h1-3,10-11,13-14,20,27H,4-9,12,15H2,(H,29,32,33);5-7,9-10,14,26H,3-4,8H2,1H3,(H,27,29)(H,28,31,32);3-5,8-9,11-12,16,24H,6-7,10H2,1-2H3,(H,26,29,30);1-3,6-7,9-10,14,22,26H,4-5,8H2,(H,24,27,28);3-5,7,9,12,22H,1-2,6H2,(H,24,26,27)/b18-11+;12-7-;14-8+;12-6+;10-5+.
What are the key properties of (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 2138.75 g/mol, XLogP of 12.46, 25 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(2-chloro-4-isocyanoanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;N-[3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-N-methylmethanesulfonamide;5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158056058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).