(4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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

C107H95Cl5F4N36O5 — CID 159500300

About (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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

(4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 159500300) has the molecular formula C107H95Cl5F4N36O5 and a molecular weight of 2218.44 g/mol. Its IUPAC name is (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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: (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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: 159500300
• Molecular Formula: C107H95Cl5F4N36O5
• Molecular Weight: 2218.44 g/mol
• Exact Mass: 2214.67
• IUPAC Name: (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cc(Cl)ccc3F)nc12
• InChI: InChI=1S/C24H22N8O.C22H21ClFN7O.C21H17ClF3N7O.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;1-11(16-8-14(23)3-6-17(16)24)26-19-9-20(28-15-4-5-15)31-21(30-19)13(10-25-31)7-18-12(2)27-22(32)29-18;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;1-10-11(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);3,6-11,15,28H,2,4-5H2,1H3,(H,26,30)(H2,27,29,32);4,6-9,14,29H,1-3,5H2,(H,28,33)(H,26,30,31);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+;18-7-;2*11-4+;12-4+/t;11-;;;/m.0.../s1
• InChIKey: LZHLWMLIYZUOCR-UFALHIDPSA-N
• XLogP: 18.38
• TPSA: 492.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.44
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 159500300) is (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cc(Cl)ccc3F)nc12.

What is the InChIKey of (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 LZHLWMLIYZUOCR-UFALHIDPSA-N. The full InChI is InChI=1S/C24H22N8O.C22H21ClFN7O.C21H17ClF3N7O.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;1-11(16-8-14(23)3-6-17(16)24)26-19-9-20(28-15-4-5-15)31-21(30-19)13(10-25-31)7-18-12(2)27-22(32)29-18;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;1-10-11(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);3,6-11,15,28H,2,4-5H2,1H3,(H,26,30)(H2,27,29,32);4,6-9,14,29H,1-3,5H2,(H,28,33)(H,26,30,31);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+;18-7-;2*11-4+;12-4+/t;11-;;;/m.0.../s1.

What are the key properties of (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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?

(4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 2218.44 g/mol, XLogP of 18.38, 27 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-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 159500300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).