(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

C111H107N29O11S3 — CID 158914800

About (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

(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 (PubChem CID 158914800) has the molecular formula C111H107N29O11S3 and a molecular weight of 2119.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158914800
• Molecular Formula: C111H107N29O11S3
• Molecular Weight: 2119.47 g/mol
• Exact Mass: 2117.79
• IUPAC Name: (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
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C#N)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.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3cccc(CS(=O)(=O)C4CC4)c3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3cccc(N(C)S(C)(=O)=O)c3)nc12
• InChI: InChI=1S/C24H24N6O3S.C23H23N5O2.C22H23N7O3S.C22H21N5O2.C20H16N6OS/c1-14-20(29-24(31)26-14)10-17-12-25-30-22(27-18-5-6-18)11-21(28-23(17)30)16-4-2-3-15(9-16)13-34(32,33)19-7-8-19;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;1-13-18(27-22(30)24-13)10-15-12-23-29-20(25-16-7-8-16)11-19(26-21(15)29)14-5-4-6-17(9-14)28(2)33(3,31)32;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/h2-4,9-12,18-19,27H,1,5-8,13H2,(H2,26,29,31);6-8,10-11,18,26,30H,3-5,9H2,1-2H3,(H,25,29);4-6,9-12,16,25H,1,7-8H2,2-3H3,(H2,24,27,30);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)/b20-10-;15-8+;18-10-;15-8+;12-7+
• InChIKey: JHCGYXWAPFDRGN-XDXRLPJUSA-N
• XLogP: 12.35
• TPSA: 520.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.47
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C#N)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.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3cccc(CS(=O)(=O)C4CC4)c3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3cccc(N(C)S(C)(=O)=O)c3)nc12.

What is the InChIKey of (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?

The InChIKey is JHCGYXWAPFDRGN-XDXRLPJUSA-N. The full InChI is InChI=1S/C24H24N6O3S.C23H23N5O2.C22H23N7O3S.C22H21N5O2.C20H16N6OS/c1-14-20(29-24(31)26-14)10-17-12-25-30-22(27-18-5-6-18)11-21(28-23(17)30)16-4-2-3-15(9-16)13-34(32,33)19-7-8-19;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;1-13-18(27-22(30)24-13)10-15-12-23-29-20(25-16-7-8-16)11-19(26-21(15)29)14-5-4-6-17(9-14)28(2)33(3,31)32;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/h2-4,9-12,18-19,27H,1,5-8,13H2,(H2,26,29,31);6-8,10-11,18,26,30H,3-5,9H2,1-2H3,(H,25,29);4-6,9-12,16,25H,1,7-8H2,2-3H3,(H2,24,27,30);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)/b20-10-;15-8+;18-10-;15-8+;12-7+.

What are the key properties of (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?

(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 has a molecular weight of 2119.47 g/mol, XLogP of 12.35, 26 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158914800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).