(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one

C106H134N30O7 — CID 158996903

About (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one

(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one (PubChem CID 158996903) has the molecular formula C106H134N30O7 and a molecular weight of 1940.44 g/mol. Its IUPAC name is (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
• PubChem CID: 158996903
• Molecular Formula: C106H134N30O7
• Molecular Weight: 1940.44 g/mol
• Exact Mass: 1939.11
• IUPAC Name: (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
• SMILES: C=C1C/C(=C\c2cnn3c(CCC4CC4)cc(NCC4(CO)CCCC4)cc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4CC4)cc(NC(C)C4CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4CC4)cc(NCC4CC4)nc23)C(=O)N1.C=c1[nH]c(=O)/c(=C/c2cnn3c(NCC4CC4)cc(NC4CCCC4)nc23)[nH]1.C=c1[nH]c(=O)/c(=C/c2cnn3c(NCC4CC4)cc(NCC(C)(C)CO)nc23)[nH]1
• InChI: InChI=1S/C25H32N4O2.C21H26N6O.C20H27N7O2.C20H25N7O.C20H24N6O/c1-17-10-19(24(31)28-17)11-20-14-27-29-22(7-6-18-4-5-18)12-21(13-23(20)29)26-15-25(16-30)8-2-3-9-25;1-12-7-16(21(28)24-12)8-17-11-23-27-19(22-10-14-3-4-14)9-18(26-20(17)27)25-13(2)15-5-6-15;1-12-24-15(19(29)25-12)6-14-9-23-27-17(21-8-13-4-5-13)7-16(26-18(14)27)22-10-20(2,3)11-28;1-12-23-16(20(28)24-12)8-14-11-22-27-18(21-10-13-6-7-13)9-17(26-19(14)27)25-15-4-2-3-5-15;1-12-6-15(20(27)24-12)7-16-11-23-26-18(22-10-14-4-5-14)8-17(25-19(16)26)21-9-13-2-3-13/h11-14,18,26,30H,1-10,15-16H2,(H,28,31);8-9,11,13-15,22H,1,3-7,10H2,2H3,(H,24,28)(H,25,26);6-7,9,13,21,24,28H,1,4-5,8,10-11H2,2-3H3,(H,22,26)(H,25,29);8-9,11,13,15,21,23H,1-7,10H2,(H,24,28)(H,25,26);7-8,11,13-14,22H,1-6,9-10H2,(H,21,25)(H,24,27)/b19-11+;16-8+;15-6-;16-8-;15-7+
• InChIKey: JQVRRZJJLZLJQQ-ULPNEJIESA-N
• XLogP: 11.43
• TPSA: 471.39 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.44
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

The IUPAC name of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one (CID 158996903) is (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one.

What is the SMILES notation for (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

The canonical SMILES for (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one is C=C1C/C(=C\c2cnn3c(CCC4CC4)cc(NCC4(CO)CCCC4)cc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4CC4)cc(NC(C)C4CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4CC4)cc(NCC4CC4)nc23)C(=O)N1.C=c1[nH]c(=O)/c(=C/c2cnn3c(NCC4CC4)cc(NC4CCCC4)nc23)[nH]1.C=c1[nH]c(=O)/c(=C/c2cnn3c(NCC4CC4)cc(NCC(C)(C)CO)nc23)[nH]1.

What is the InChIKey of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

The InChIKey is JQVRRZJJLZLJQQ-ULPNEJIESA-N. The full InChI is InChI=1S/C25H32N4O2.C21H26N6O.C20H27N7O2.C20H25N7O.C20H24N6O/c1-17-10-19(24(31)28-17)11-20-14-27-29-22(7-6-18-4-5-18)12-21(13-23(20)29)26-15-25(16-30)8-2-3-9-25;1-12-7-16(21(28)24-12)8-17-11-23-27-19(22-10-14-3-4-14)9-18(26-20(17)27)25-13(2)15-5-6-15;1-12-24-15(19(29)25-12)6-14-9-23-27-17(21-8-13-4-5-13)7-16(26-18(14)27)22-10-20(2,3)11-28;1-12-23-16(20(28)24-12)8-14-11-22-27-18(21-10-13-6-7-13)9-17(26-19(14)27)25-15-4-2-3-5-15;1-12-6-15(20(27)24-12)7-16-11-23-26-18(22-10-14-4-5-14)8-17(25-19(16)26)21-9-13-2-3-13/h11-14,18,26,30H,1-10,15-16H2,(H,28,31);8-9,11,13-15,22H,1,3-7,10H2,2H3,(H,24,28)(H,25,26);6-7,9,13,21,24,28H,1,4-5,8,10-11H2,2-3H3,(H,22,26)(H,25,29);8-9,11,13,15,21,23H,1-7,10H2,(H,24,28)(H,25,26);7-8,11,13-14,22H,1-6,9-10H2,(H,21,25)(H,24,27)/b19-11+;16-8+;15-6-;16-8-;15-7+.

What are the key properties of (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one has a molecular weight of 1940.44 g/mol, XLogP of 11.43, 36 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[5-(cyclopentylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(2-cyclopropylethyl)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyridin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one is sourced from PubChem (CID 158996903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).