(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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C116H118Cl2F2N34O8 — CID 157325631

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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157325631) has the molecular formula C116H118Cl2F2N34O8 and a molecular weight of 2225.35 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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157325631
• Molecular Formula: C116H118Cl2F2N34O8
• Molecular Weight: 2225.35 g/mol
• Exact Mass: 2222.92
• 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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(C(=O)C4CC4C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCCCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(F)c3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cc(Cl)ccc3F)nc12
• InChI: InChI=1S/C26H29N7O.C24H26N8O2.C22H21ClFN7O.C22H21ClN6O2.C22H21FN6O2/c1-17-18(14-25(34)28-17)13-19-16-27-33-24(30-21-5-6-21)15-23(31-26(19)33)29-20-7-9-22(10-8-20)32-11-3-2-4-12-32;1-14-15(10-22(33)27-14)8-17-13-26-32-21(28-18-2-3-18)11-20(29-23(17)32)30-4-6-31(7-5-30)24(34)19-9-16(19)12-25;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;2*1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(28-22(14)29)27-17-5-3-4-16(23)21(17)31-2/h7-10,13,15-16,21,30H,1-6,11-12,14H2,(H,28,34)(H,29,31);8,11,13,16,18-19,28H,1-7,9-10H2,(H,27,33);3,6-11,15,28H,2,4-5H2,1H3,(H,26,30)(H2,27,29,32);2*3-5,8,10-11,15,26H,1,6-7,9H2,2H3,(H,25,30)(H,27,28)/b18-13+;15-8+;18-7-;2*13-8+/t;;11-;;/m..0../s1
• InChIKey: BERJUCMVDNUEFC-JKYXLAGESA-N
• XLogP: 16.25
• TPSA: 493.31 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2225.35
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157325631) 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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(C(=O)C4CC4C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCCCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(F)c3OC)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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is BERJUCMVDNUEFC-JKYXLAGESA-N. The full InChI is InChI=1S/C26H29N7O.C24H26N8O2.C22H21ClFN7O.C22H21ClN6O2.C22H21FN6O2/c1-17-18(14-25(34)28-17)13-19-16-27-33-24(30-21-5-6-21)15-23(31-26(19)33)29-20-7-9-22(10-8-20)32-11-3-2-4-12-32;1-14-15(10-22(33)27-14)8-17-13-26-32-21(28-18-2-3-18)11-20(29-23(17)32)30-4-6-31(7-5-30)24(34)19-9-16(19)12-25;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;2*1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(28-22(14)29)27-17-5-3-4-16(23)21(17)31-2/h7-10,13,15-16,21,30H,1-6,11-12,14H2,(H,28,34)(H,29,31);8,11,13,16,18-19,28H,1-7,9-10H2,(H,27,33);3,6-11,15,28H,2,4-5H2,1H3,(H,26,30)(H2,27,29,32);2*3-5,8,10-11,15,26H,1,6-7,9H2,2H3,(H,25,30)(H,27,28)/b18-13+;15-8+;18-7-;2*13-8+/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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2225.35 g/mol, XLogP of 16.25, 29 rotatable bonds, 15 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-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157325631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).