tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C128H140Cl3N35O10 — CID 158911784

About tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158911784) has the molecular formula C128H140Cl3N35O10 and a molecular weight of 2435.12 g/mol. Its IUPAC name is tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158911784
• Molecular Formula: C128H140Cl3N35O10
• Molecular Weight: 2435.12 g/mol
• Exact Mass: 2432.06
• IUPAC Name: tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(CNC(=O)OC(C)(C)C)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(CC)CC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCOCC4)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(OCCN4CCOCC4)c3Cl)nc12
• InChI: InChI=1S/C27H30ClN7O3.C27H32N8O.C27H31N7O3.C25H26ClN7O2.C22H21ClN6O/c1-17-18(14-25(36)30-17)13-19-16-29-35-24(31-20-5-6-20)15-23(33-27(19)35)32-21-3-2-4-22(26(21)28)38-12-9-34-7-10-37-11-8-34;1-3-33-10-12-34(13-11-33)23-8-6-21(7-9-23)30-24-16-25(31-22-4-5-22)35-27(32-24)20(17-28-35)14-19-15-26(36)29-18(19)2;1-16-18(12-24(35)30-16)11-19-15-29-34-23(32-21-9-10-21)13-22(33-25(19)34)31-20-7-5-17(6-8-20)14-28-26(36)37-27(2,3)4;1-15-16(11-24(34)28-15)10-17-14-27-33-23(29-18-2-3-18)13-22(31-25(17)33)30-21-5-4-19(12-20(21)26)32-6-8-35-9-7-32;1-12-3-6-17(23)18(7-12)27-19-10-20(26-16-4-5-16)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2/h2-4,13,15-16,20,31H,1,5-12,14H2,(H,30,36)(H,32,33);6-9,14,16-17,22,31H,2-5,10-13,15H2,1H3,(H,29,36)(H,30,32);5-8,11,13,15,21,32H,1,9-10,12,14H2,2-4H3,(H,28,36)(H,30,35)(H,31,33);4-5,10,12-14,18,29H,1-3,6-9,11H2,(H,28,34)(H,30,31);3,6-8,10-11,16,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28)/b18-13+;19-14+;18-11+;16-10+;14-8+
• InChIKey: JGSXKMCRFTYLKM-CIOUXJCVSA-N
• XLogP: 20.30
• TPSA: 495.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2435.12
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158911784) is tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(CNC(=O)OC(C)(C)C)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(CC)CC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCOCC4)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(OCCN4CCOCC4)c3Cl)nc12.

What is the InChIKey of tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is JGSXKMCRFTYLKM-CIOUXJCVSA-N. The full InChI is InChI=1S/C27H30ClN7O3.C27H32N8O.C27H31N7O3.C25H26ClN7O2.C22H21ClN6O/c1-17-18(14-25(36)30-17)13-19-16-29-35-24(31-20-5-6-20)15-23(33-27(19)35)32-21-3-2-4-22(26(21)28)38-12-9-34-7-10-37-11-8-34;1-3-33-10-12-34(13-11-33)23-8-6-21(7-9-23)30-24-16-25(31-22-4-5-22)35-27(32-24)20(17-28-35)14-19-15-26(36)29-18(19)2;1-16-18(12-24(35)30-16)11-19-15-29-34-23(32-21-9-10-21)13-22(33-25(19)34)31-20-7-5-17(6-8-20)14-28-26(36)37-27(2,3)4;1-15-16(11-24(34)28-15)10-17-14-27-33-23(29-18-2-3-18)13-22(31-25(17)33)30-21-5-4-19(12-20(21)26)32-6-8-35-9-7-32;1-12-3-6-17(23)18(7-12)27-19-10-20(26-16-4-5-16)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2/h2-4,13,15-16,20,31H,1,5-12,14H2,(H,30,36)(H,32,33);6-9,14,16-17,22,31H,2-5,10-13,15H2,1H3,(H,29,36)(H,30,32);5-8,11,13,15,21,32H,1,9-10,12,14H2,2-4H3,(H,28,36)(H,30,35)(H,31,33);4-5,10,12-14,18,29H,1-3,6-9,11H2,(H,28,34)(H,30,31);3,6-8,10-11,16,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28)/b18-13+;19-14+;18-11+;16-10+;14-8+.

What are the key properties of tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2435.12 g/mol, XLogP of 20.30, 34 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]methyl]carbamate;(4E)-4-[[5-(2-chloro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(2-chloro-4-morpholin-4-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[2-chloro-3-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158911784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).