bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C113H146N36O10S — CID 158548717

About bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158548717) has the molecular formula C113H146N36O10S and a molecular weight of 2200.72 g/mol. Its IUPAC name is bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158548717
• Molecular Formula: C113H146N36O10S
• Molecular Weight: 2200.72 g/mol
• Exact Mass: 2199.17
• IUPAC Name: bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)N(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(C)=O)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(C)=O)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NS(C)(=O)=O)CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCN(C)CC3)nc12
• InChI: InChI=1S/C24H32N8O2.2C23H29N7O2.C22H29N7O3S.C21H27N7O/c1-14-10-15(23(33)26-14)11-16-13-25-32-21(28-18-6-7-18)12-20(30-22(16)32)27-17-4-8-19(9-5-17)29-24(34)31(2)3;2*1-13-9-15(23(32)25-13)10-16-12-24-30-21(28-19-7-8-19)11-20(29-22(16)30)27-18-5-3-17(4-6-18)26-14(2)31;1-13-9-14(22(30)24-13)10-15-12-23-29-20(26-17-3-4-17)11-19(27-21(15)29)25-16-5-7-18(8-6-16)28-33(2,31)32;1-13-14(10-20(29)23-13)9-15-12-22-28-19(25-16-3-4-16)11-18(26-21(15)28)24-17-5-7-27(2)8-6-17/h11-13,17-19,28H,1,4-10H2,2-3H3,(H,26,33)(H,27,30)(H,29,34);2*10-12,17-19,28H,1,3-9H2,2H3,(H,25,32)(H,26,31)(H,27,29);10-12,16-18,26,28H,1,3-9H2,2H3,(H,24,30)(H,25,27);9,11-12,16-17,25H,1,3-8,10H2,2H3,(H,23,29)(H,24,26)/b15-11+;2*15-10+;14-10+;14-9+
• InChIKey: HPLIGJRMQDNZSY-HKWBFODFSA-N
• XLogP: 12.09
• TPSA: 556.70 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.72
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158548717) is bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)N(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(C)=O)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(C)=O)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NS(C)(=O)=O)CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCN(C)CC3)nc12.

What is the InChIKey of bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is HPLIGJRMQDNZSY-HKWBFODFSA-N. The full InChI is InChI=1S/C24H32N8O2.2C23H29N7O2.C22H29N7O3S.C21H27N7O/c1-14-10-15(23(33)26-14)11-16-13-25-32-21(28-18-6-7-18)12-20(30-22(16)32)27-17-4-8-19(9-5-17)29-24(34)31(2)3;2*1-13-9-15(23(32)25-13)10-16-12-24-30-21(28-19-7-8-19)11-20(29-22(16)30)27-18-5-3-17(4-6-18)26-14(2)31;1-13-9-14(22(30)24-13)10-15-12-23-29-20(26-17-3-4-17)11-19(27-21(15)29)25-16-5-7-18(8-6-16)28-33(2,31)32;1-13-14(10-20(29)23-13)9-15-12-22-28-19(25-16-3-4-16)11-18(26-21(15)28)24-17-5-7-27(2)8-6-17/h11-13,17-19,28H,1,4-10H2,2-3H3,(H,26,33)(H,27,30)(H,29,34);2*10-12,17-19,28H,1,3-9H2,2H3,(H,25,32)(H,26,31)(H,27,29);10-12,16-18,26,28H,1,3-9H2,2H3,(H,24,30)(H,25,27);9,11-12,16-17,25H,1,3-8,10H2,2H3,(H,23,29)(H,24,26)/b15-11+;2*15-10+;14-10+;14-9+.

What are the key properties of bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2200.72 g/mol, XLogP of 12.09, 30 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide);3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158548717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).