tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C101H110FN27O8 — CID 158454864

About tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158454864) has the molecular formula C101H110FN27O8 and a molecular weight of 1849.17 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158454864
• Molecular Formula: C101H110FN27O8
• Molecular Weight: 1849.17 g/mol
• Exact Mass: 1847.90
• IUPAC Name: tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCNCC4)cc3)nc12
• InChI: InChI=1S/C31H37N7O3.C25H28N8O.C23H24N6O2.C22H21FN6O2/c1-19-22(16-28(39)33-19)15-23-18-32-38-27(35-25-9-10-25)17-26(36-29(23)38)34-24-7-5-20(6-8-24)21-11-13-37(14-12-21)30(40)41-31(2,3)4;1-16-17(13-24(34)28-16)12-18-15-27-33-23(30-20-2-3-20)14-22(31-25(18)33)29-19-4-6-21(7-5-19)32-10-8-26-9-11-32;1-13-4-7-19(31-3)18(8-13)27-20-11-21(26-17-5-6-17)29-23(28-20)16(12-24-29)9-15-10-22(30)25-14(15)2;1-12-13(8-21(30)25-12)7-14-11-24-29-20(26-16-4-5-16)10-19(28-22(14)29)27-17-9-15(23)3-6-18(17)31-2/h5-8,15,17-18,21,25,35H,1,9-14,16H2,2-4H3,(H,33,39)(H,34,36);4-7,12,14-15,20,26,30H,1-3,8-11,13H2,(H,28,34)(H,29,31);4,7-9,11-12,17,26H,2,5-6,10H2,1,3H3,(H,25,30)(H,27,28);3,6-7,9-11,16,26H,1,4-5,8H2,2H3,(H,25,30)(H,27,28)/b22-15+;17-12+;15-9+;13-7+
• InChIKey: HELGMBBLBWEJCR-UTKFJRSNSA-N
• XLogP: 15.85
• TPSA: 396.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1849.17
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

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 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158454864) is tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCNCC4)cc3)nc12.

What is the InChIKey of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is HELGMBBLBWEJCR-UTKFJRSNSA-N. The full InChI is InChI=1S/C31H37N7O3.C25H28N8O.C23H24N6O2.C22H21FN6O2/c1-19-22(16-28(39)33-19)15-23-18-32-38-27(35-25-9-10-25)17-26(36-29(23)38)34-24-7-5-20(6-8-24)21-11-13-37(14-12-21)30(40)41-31(2,3)4;1-16-17(13-24(34)28-16)12-18-15-27-33-23(30-20-2-3-20)14-22(31-25(18)33)29-19-4-6-21(7-5-19)32-10-8-26-9-11-32;1-13-4-7-19(31-3)18(8-13)27-20-11-21(26-17-5-6-17)29-23(28-20)16(12-24-29)9-15-10-22(30)25-14(15)2;1-12-13(8-21(30)25-12)7-14-11-24-29-20(26-16-4-5-16)10-19(28-22(14)29)27-17-9-15(23)3-6-18(17)31-2/h5-8,15,17-18,21,25,35H,1,9-14,16H2,2-4H3,(H,33,39)(H,34,36);4-7,12,14-15,20,26,30H,1-3,8-11,13H2,(H,28,34)(H,29,31);4,7-9,11-12,17,26H,2,5-6,10H2,1,3H3,(H,25,30)(H,27,28);3,6-7,9-11,16,26H,1,4-5,8H2,2H3,(H,25,30)(H,27,28)/b22-15+;17-12+;15-9+;13-7+.

What are the key properties of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1849.17 g/mol, XLogP of 15.85, 24 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158454864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).