4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C106H93Cl5F4N36O6 — CID 158367315

About 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158367315) has the molecular formula C106H93Cl5F4N36O6 and a molecular weight of 2220.41 g/mol. Its IUPAC name is 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158367315
• Molecular Formula: C106H93Cl5F4N36O6
• Molecular Weight: 2220.41 g/mol
• Exact Mass: 2216.65
• IUPAC Name: 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(-n4cccn4)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cncc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(C(F)(F)F)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(Cl)cc3Cl)nc12.C[C@H](Nc1c/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1cc(Cl)ccc1F
• InChI: InChI=1S/C24H22N8O.C21H17ClF3N7O.C21H19ClFN7O2.C20H17Cl2N7O.C20H18ClN7O/c1-15-16(11-23(33)27-15)10-17-14-26-32-22(29-18-6-7-18)13-21(30-24(17)32)28-19-4-2-5-20(12-19)31-9-3-8-25-31;1-10-11(5-18(33)28-10)4-12-8-27-32-17(29-14-2-3-14)7-16(31-20(12)32)30-19-15(22)6-13(9-26-19)21(23,24)25;1-10(14-7-12(22)2-5-15(14)23)25-17-8-18(26-13-3-4-13)30-19(28-17)11(9-24-30)6-16-20(31)29-21(32)27-16;1-10-11(5-18(30)25-10)4-12-8-24-29-17(26-14-2-3-14)7-16(28-20(12)29)27-19-15(22)6-13(21)9-23-19;1-11-12(5-19(29)24-11)4-13-8-23-28-18(26-15-2-3-15)7-17(27-20(13)28)25-16-6-14(21)9-22-10-16/h2-5,8-10,12-14,18,29H,1,6-7,11H2,(H,27,33)(H,28,30);4,6-9,14,29H,1-3,5H2,(H,28,33)(H,26,30,31);2,5-10,13,25,31H,3-4H2,1H3,(H2,27,29,32);4,6-9,14,26H,1-3,5H2,(H,25,30)(H,23,27,28);4,6-10,15,26H,1-3,5H2,(H,24,29)(H,25,27)/b16-10+;11-4+;11-6?,26-18+;11-4+;12-4+/t;;10-;;/m..0../s1
• InChIKey: GCNGVEPSHSZABG-BZIBYERDSA-N
• XLogP: 17.89
• TPSA: 513.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.41
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158367315) is 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(-n4cccn4)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cncc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(C(F)(F)F)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(Cl)cc3Cl)nc12.C[C@H](Nc1c/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1cc(Cl)ccc1F.

What is the InChIKey of 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is GCNGVEPSHSZABG-BZIBYERDSA-N. The full InChI is InChI=1S/C24H22N8O.C21H17ClF3N7O.C21H19ClFN7O2.C20H17Cl2N7O.C20H18ClN7O/c1-15-16(11-23(33)27-15)10-17-14-26-32-22(29-18-6-7-18)13-21(30-24(17)32)28-19-4-2-5-20(12-19)31-9-3-8-25-31;1-10-11(5-18(33)28-10)4-12-8-27-32-17(29-14-2-3-14)7-16(31-20(12)32)30-19-15(22)6-13(9-26-19)21(23,24)25;1-10(14-7-12(22)2-5-15(14)23)25-17-8-18(26-13-3-4-13)30-19(28-17)11(9-24-30)6-16-20(31)29-21(32)27-16;1-10-11(5-18(30)25-10)4-12-8-24-29-17(26-14-2-3-14)7-16(28-20(12)29)27-19-15(22)6-13(21)9-23-19;1-11-12(5-19(29)24-11)4-13-8-23-28-18(26-15-2-3-15)7-17(27-20(13)28)25-16-6-14(21)9-22-10-16/h2-5,8-10,12-14,18,29H,1,6-7,11H2,(H,27,33)(H,28,30);4,6-9,14,29H,1-3,5H2,(H,28,33)(H,26,30,31);2,5-10,13,25,31H,3-4H2,1H3,(H2,27,29,32);4,6-9,14,26H,1-3,5H2,(H,25,30)(H,23,27,28);4,6-10,15,26H,1-3,5H2,(H,24,29)(H,25,27)/b16-10+;11-4+;11-6?,26-18+;11-4+;12-4+/t;;10-;;/m..0../s1.

What are the key properties of 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2220.41 g/mol, XLogP of 17.89, 26 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(4E)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158367315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).