(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C107H104ClFN30O10S2 — CID 158640253

About (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158640253) has the molecular formula C107H104ClFN30O10S2 and a molecular weight of 2088.79 g/mol. Its IUPAC name is (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158640253
• Molecular Formula: C107H104ClFN30O10S2
• Molecular Weight: 2088.79 g/mol
• Exact Mass: 2086.77
• IUPAC Name: (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CCC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccc1.Cc1csc(CNc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCCc5ccccc54)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4Cl)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccsc4)nc23)C(=O)N1
• InChI: InChI=1S/C24H24N6O2.C23H24N6O2.C21H18ClFN6O2.C20H20N6O2S.C19H18N6O2S/c31-22-11-15(24(32)29-22)10-16-13-25-30-21(26-17-8-9-17)12-20(28-23(16)30)27-19-7-3-5-14-4-1-2-6-18(14)19;1-2-18(14-6-4-3-5-7-14)26-19-12-20(25-17-8-9-17)29-22(27-19)16(13-24-29)10-15-11-21(30)28-23(15)31;22-16-7-14(23)2-1-11(16)9-24-17-8-18(26-15-3-4-15)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31;1-11-4-15(29-10-11)9-21-16-7-17(23-14-2-3-14)26-19(24-16)13(8-22-26)5-12-6-18(27)25-20(12)28;26-17-6-12(19(27)24-17)5-13-9-21-25-16(22-14-1-2-14)7-15(23-18(13)25)20-8-11-3-4-28-10-11/h1-2,4,6,10,12-13,17,19,26H,3,5,7-9,11H2,(H,27,28)(H,29,31,32);3-7,10,12-13,17-18,25H,2,8-9,11H2,1H3,(H,26,27)(H,28,30,31);1-2,5,7-8,10,15,26H,3-4,6,9H2,(H,24,27)(H,28,30,31);4-5,7-8,10,14,23H,2-3,6,9H2,1H3,(H,21,24)(H,25,27,28);3-5,7,9-10,14,22H,1-2,6,8H2,(H,20,23)(H,24,26,27)/b2*15-10+;3*12-5+
• InChIKey: IAHCPNMHWILOGQ-IDCYVDPFSA-N
• XLogP: 14.78
• TPSA: 502.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.79
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

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-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158640253) is (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CCC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccc1.Cc1csc(CNc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCCc5ccccc54)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4Cl)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccsc4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is IAHCPNMHWILOGQ-IDCYVDPFSA-N. The full InChI is InChI=1S/C24H24N6O2.C23H24N6O2.C21H18ClFN6O2.C20H20N6O2S.C19H18N6O2S/c31-22-11-15(24(32)29-22)10-16-13-25-30-21(26-17-8-9-17)12-20(28-23(16)30)27-19-7-3-5-14-4-1-2-6-18(14)19;1-2-18(14-6-4-3-5-7-14)26-19-12-20(25-17-8-9-17)29-22(27-19)16(13-24-29)10-15-11-21(30)28-23(15)31;22-16-7-14(23)2-1-11(16)9-24-17-8-18(26-15-3-4-15)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31;1-11-4-15(29-10-11)9-21-16-7-17(23-14-2-3-14)26-19(24-16)13(8-22-26)5-12-6-18(27)25-20(12)28;26-17-6-12(19(27)24-17)5-13-9-21-25-16(22-14-1-2-14)7-15(23-18(13)25)20-8-11-3-4-28-10-11/h1-2,4,6,10,12-13,17,19,26H,3,5,7-9,11H2,(H,27,28)(H,29,31,32);3-7,10,12-13,17-18,25H,2,8-9,11H2,1H3,(H,26,27)(H,28,30,31);1-2,5,7-8,10,15,26H,3-4,6,9H2,(H,24,27)(H,28,30,31);4-5,7-8,10,14,23H,2-3,6,9H2,1H3,(H,21,24)(H,25,27,28);3-5,7,9-10,14,22H,1-2,6,8H2,(H,20,23)(H,24,26,27)/b2*15-10+;3*12-5+.

What are the key properties of (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 2088.79 g/mol, XLogP of 14.78, 30 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-methylthiophen-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158640253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).