(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

C145H145N33O15S — CID 158420295

IUPAC(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
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C#N)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCCN(C)C)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(S(=O)(=O)CC)c4)nc23)C(=O)N1.C=CCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=C)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCC5CC5)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1
InChIInChI=1S/C26H28N6O4.C26H30N6O2.C24H23N5O3.C24H23N5O2.C23H23N5O3S.C22H18N6O/c33-24-14-18(26(34)30-24)12-19-16-27-32-23(28-20-4-5-20)15-22(29-25(19)32)17-2-1-3-21(13-17)36-11-8-31-6-9-35-10-7-31;1-17-12-19(26(33)28-17)13-20-16-27-32-24(29-21-8-9-21)15-23(30-25(20)32)18-6-4-7-22(14-18)34-11-5-10-31(2)3;30-22-10-16(24(31)28-22)8-17-12-25-29-21(26-18-6-7-18)11-20(27-23(17)29)15-2-1-3-19(9-15)32-13-14-4-5-14;1-3-9-31-20-6-4-5-16(12-20)21-13-22(27-19-7-8-19)29-23(28-21)18(14-25-29)11-17-10-15(2)26-24(17)30;1-3-32(30,31)19-6-4-5-15(11-19)20-12-21(26-18-7-8-18)28-22(27-20)17(13-24-28)10-16-9-14(2)25-23(16)29;1-13-7-16(22(29)25-13)9-17-12-24-28-20(26-18-5-6-18)10-19(27-21(17)28)15-4-2-3-14(8-15)11-23/h1-3,12-13,15-16,20,28H,4-11,14H2,(H,30,33,34);4,6-7,13-16,21,29H,1,5,8-12H2,2-3H3,(H,28,33);1-3,8-9,11-12,14,18,26H,4-7,10,13H2,(H,28,30,31);3-6,11-14,19,27H,1-2,7-10H2,(H,26,30);4-6,10-13,18,26H,2-3,7-9H2,1H3,(H,25,29);2-4,8-10,12,18,26H,1,5-7H2,(H,25,29)/b18-12+;19-13+;16-8+;17-11+;16-10+;16-9+
InChIKeyHAKGBXPZBDKCBA-DYZAZGLDSA-N
MW2622.04 g/mol
LogP19.41
Rot. Bonds41

About (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

(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 (PubChem CID 158420295) has the molecular formula C145H145N33O15S and a molecular weight of 2622.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158420295
Molecular FormulaC145H145N33O15S
Molecular Weight2622.04 g/mol
Exact Mass2620.13
IUPAC Name(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
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C#N)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCCN(C)C)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(S(=O)(=O)CC)c4)nc23)C(=O)N1.C=CCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=C)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCC5CC5)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1
InChIInChI=1S/C26H28N6O4.C26H30N6O2.C24H23N5O3.C24H23N5O2.C23H23N5O3S.C22H18N6O/c33-24-14-18(26(34)30-24)12-19-16-27-32-23(28-20-4-5-20)15-22(29-25(19)32)17-2-1-3-21(13-17)36-11-8-31-6-9-35-10-7-31;1-17-12-19(26(33)28-17)13-20-16-27-32-24(29-21-8-9-21)15-23(30-25(20)32)18-6-4-7-22(14-18)34-11-5-10-31(2)3;30-22-10-16(24(31)28-22)8-17-12-25-29-21(26-18-6-7-18)11-20(27-23(17)29)15-2-1-3-19(9-15)32-13-14-4-5-14;1-3-9-31-20-6-4-5-16(12-20)21-13-22(27-19-7-8-19)29-23(28-21)18(14-25-29)11-17-10-15(2)26-24(17)30;1-3-32(30,31)19-6-4-5-15(11-19)20-12-21(26-18-7-8-18)28-22(27-20)17(13-24-28)10-16-9-14(2)25-23(16)29;1-13-7-16(22(29)25-13)9-17-12-24-28-20(26-18-5-6-18)10-19(27-21(17)28)15-4-2-3-14(8-15)11-23/h1-3,12-13,15-16,20,28H,4-11,14H2,(H,30,33,34);4,6-7,13-16,21,29H,1,5,8-12H2,2-3H3,(H,28,33);1-3,8-9,11-12,14,18,26H,4-7,10,13H2,(H,28,30,31);3-6,11-14,19,27H,1-2,7-10H2,(H,26,30);4-6,10-13,18,26H,2-3,7-9H2,1H3,(H,25,29);2-4,8-10,12,18,26H,1,5-7H2,(H,25,29)/b18-12+;19-13+;16-8+;17-11+;16-10+;16-9+
InChIKeyHAKGBXPZBDKCBA-DYZAZGLDSA-N
XLogP19.41
TPSA572.62 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds41
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002622.04
LogP ≤ 519.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C#N)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCCN(C)C)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(S(=O)(=O)CC)c4)nc23)C(=O)N1.C=CCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=C)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCC5CC5)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is HAKGBXPZBDKCBA-DYZAZGLDSA-N. The full InChI is InChI=1S/C26H28N6O4.C26H30N6O2.C24H23N5O3.C24H23N5O2.C23H23N5O3S.C22H18N6O/c33-24-14-18(26(34)30-24)12-19-16-27-32-23(28-20-4-5-20)15-22(29-25(19)32)17-2-1-3-21(13-17)36-11-8-31-6-9-35-10-7-31;1-17-12-19(26(33)28-17)13-20-16-27-32-24(29-21-8-9-21)15-23(30-25(20)32)18-6-4-7-22(14-18)34-11-5-10-31(2)3;30-22-10-16(24(31)28-22)8-17-12-25-29-21(26-18-6-7-18)11-20(27-23(17)29)15-2-1-3-19(9-15)32-13-14-4-5-14;1-3-9-31-20-6-4-5-16(12-20)21-13-22(27-19-7-8-19)29-23(28-21)18(14-25-29)11-17-10-15(2)26-24(17)30;1-3-32(30,31)19-6-4-5-15(11-19)20-12-21(26-18-7-8-18)28-22(27-20)17(13-24-28)10-16-9-14(2)25-23(16)29;1-13-7-16(22(29)25-13)9-17-12-24-28-20(26-18-5-6-18)10-19(27-21(17)28)15-4-2-3-14(8-15)11-23/h1-3,12-13,15-16,20,28H,4-11,14H2,(H,30,33,34);4,6-7,13-16,21,29H,1,5,8-12H2,2-3H3,(H,28,33);1-3,8-9,11-12,14,18,26H,4-7,10,13H2,(H,28,30,31);3-6,11-14,19,27H,1-2,7-10H2,(H,26,30);4-6,10-13,18,26H,2-3,7-9H2,1H3,(H,25,29);2-4,8-10,12,18,26H,1,5-7H2,(H,25,29)/b18-12+;19-13+;16-8+;17-11+;16-10+;16-9+.
What are the key properties of (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?
(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 has a molecular weight of 2622.04 g/mol, XLogP of 19.41, 41 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158420295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).