(3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C116H119ClF2N30O7 — CID 158495606

About (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158495606) has the molecular formula C116H119ClF2N30O7 and a molecular weight of 2118.88 g/mol. Its IUPAC name is (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158495606
• Molecular Formula: C116H119ClF2N30O7
• Molecular Weight: 2118.88 g/mol
• Exact Mass: 2116.95
• IUPAC Name: (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(N[C@@H](C)c4ccc(OC)cc4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc(F)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3cccc(F)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(CC)c3ccccc3)nc12.C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cccc(Cl)c1
• InChI: InChI=1S/C24H26N6O2.C24H26N6O.2C23H23FN6O.C22H21ClN6O2/c1-14-10-17(24(31)26-14)11-18-13-25-30-22(28-19-6-7-19)12-21(29-23(18)30)27-15(2)16-4-8-20(32-3)9-5-16;1-3-20(16-7-5-4-6-8-16)28-21-13-22(27-19-9-10-19)30-24(29-21)18(14-25-30)11-17-12-23(31)26-15(17)2;1-13(15-3-5-18(24)6-4-15)26-20-11-21(28-19-7-8-19)30-23(29-20)17(12-25-30)9-16-10-22(31)27-14(16)2;1-13(15-4-3-5-18(24)9-15)26-20-11-21(28-19-6-7-19)30-23(29-20)17(12-25-30)8-16-10-22(31)27-14(16)2;1-12(13-3-2-4-16(23)8-13)25-18-10-19(26-17-5-6-17)29-21(27-18)15(11-24-29)7-14-9-20(30)28-22(14)31/h4-5,8-9,11-13,15,19,28H,1,6-7,10H2,2-3H3,(H,26,31)(H,27,29);4-8,11,13-14,19-20,27H,2-3,9-10,12H2,1H3,(H,26,31)(H,28,29);3-6,9,11-13,19,28H,2,7-8,10H2,1H3,(H,26,29)(H,27,31);3-5,8-9,11-13,19,28H,2,6-7,10H2,1H3,(H,26,29)(H,27,31);2-4,7-8,10-12,17,26H,5-6,9H2,1H3,(H,25,27)(H,28,30,31)/b2*17-11+;16-9+;16-8+;14-7+/t15-;;;;12-/m0...0/s1
• InChIKey: HJGBEMBXKRNVJB-YTUNOWFUSA-N
• XLogP: 19.81
• TPSA: 443.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.88
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158495606) is (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(N[C@@H](C)c4ccc(OC)cc4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3ccc(F)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(C)c3cccc(F)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(CC)c3ccccc3)nc12.C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cccc(Cl)c1.

What is the InChIKey of (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is HJGBEMBXKRNVJB-YTUNOWFUSA-N. The full InChI is InChI=1S/C24H26N6O2.C24H26N6O.2C23H23FN6O.C22H21ClN6O2/c1-14-10-17(24(31)26-14)11-18-13-25-30-22(28-19-6-7-19)12-21(29-23(18)30)27-15(2)16-4-8-20(32-3)9-5-16;1-3-20(16-7-5-4-6-8-16)28-21-13-22(27-19-9-10-19)30-24(29-21)18(14-25-30)11-17-12-23(31)26-15(17)2;1-13(15-3-5-18(24)6-4-15)26-20-11-21(28-19-7-8-19)30-23(29-20)17(12-25-30)9-16-10-22(31)27-14(16)2;1-13(15-4-3-5-18(24)9-15)26-20-11-21(28-19-6-7-19)30-23(29-20)17(12-25-30)8-16-10-22(31)27-14(16)2;1-12(13-3-2-4-16(23)8-13)25-18-10-19(26-17-5-6-17)29-21(27-18)15(11-24-29)7-14-9-20(30)28-22(14)31/h4-5,8-9,11-13,15,19,28H,1,6-7,10H2,2-3H3,(H,26,31)(H,27,29);4-8,11,13-14,19-20,27H,2-3,9-10,12H2,1H3,(H,26,31)(H,28,29);3-6,9,11-13,19,28H,2,7-8,10H2,1H3,(H,26,29)(H,27,31);3-5,8-9,11-13,19,28H,2,6-7,10H2,1H3,(H,26,29)(H,27,31);2-4,7-8,10-12,17,26H,5-6,9H2,1H3,(H,25,27)(H,28,30,31)/b2*17-11+;16-9+;16-8+;14-7+/t15-;;;;12-/m0...0/s1.

What are the key properties of (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2118.88 g/mol, XLogP of 19.81, 32 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158495606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).