5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate

C79H82Cl3F3N24O11 — CID 158023621

About 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate

5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 158023621) has the molecular formula C79H82Cl3F3N24O11 and a molecular weight of 1707.03 g/mol. Its IUPAC name is 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

• Compound Name: 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
• PubChem CID: 158023621
• Molecular Formula: C79H82Cl3F3N24O11
• Molecular Weight: 1707.03 g/mol
• Exact Mass: 1704.56
• IUPAC Name: 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
• SMILES: C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)C(C)N.C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)CCCC(=O)O.C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)CCN1CCN(C)CC1
• InChI: InChI=1S/C29H33ClFN9O3.C26H25ClFN7O5.C24H24ClFN8O3/c1-18-23(35-29(42)39(18)17-43-27(41)7-8-38-11-9-37(2)10-12-38)13-19-16-32-40-26(33-21-4-5-21)15-25(36-28(19)40)34-24-14-20(30)3-6-22(24)31;1-14-19(32-26(39)34(14)13-40-24(38)4-2-3-23(36)37)9-15-12-29-35-22(30-17-6-7-17)11-21(33-25(15)35)31-20-10-16(27)5-8-18(20)28;1-12(27)23(35)37-11-33-13(2)18(31-24(33)36)7-14-10-28-34-21(29-16-4-5-16)9-20(32-22(14)34)30-19-8-15(25)3-6-17(19)26/h3,6,13-16,21,33H,1,4-5,7-12,17H2,2H3,(H,34,36)(H,35,42);5,8-12,17,30H,1-4,6-7,13H2,(H,31,33)(H,32,39)(H,36,37);3,6-10,12,16,29H,2,4-5,11,27H2,1H3,(H,30,32)(H,31,36)/b23-13-;19-9-;18-7-
• InChIKey: FGIUAQKKWOQFCA-OOXDAXQNSA-N
• XLogP: 5.45
• TPSA: 424.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1707.03
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?

The IUPAC name of 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate (CID 158023621) is 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate.

What is the SMILES notation for 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?

The canonical SMILES for 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate is C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)C(C)N.C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)CCCC(=O)O.C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)[nH]c(=O)n1COC(=O)CCN1CCN(C)CC1.

What is the InChIKey of 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?

The InChIKey is FGIUAQKKWOQFCA-OOXDAXQNSA-N. The full InChI is InChI=1S/C29H33ClFN9O3.C26H25ClFN7O5.C24H24ClFN8O3/c1-18-23(35-29(42)39(18)17-43-27(41)7-8-38-11-9-37(2)10-12-38)13-19-16-32-40-26(33-21-4-5-21)15-25(36-28(19)40)34-24-14-20(30)3-6-22(24)31;1-14-19(32-26(39)34(14)13-40-24(38)4-2-3-23(36)37)9-15-12-29-35-22(30-17-6-7-17)11-21(33-25(15)35)31-20-10-16(27)5-8-18(20)28;1-12(27)23(35)37-11-33-13(2)18(31-24(33)36)7-14-10-28-34-21(29-16-4-5-16)9-20(32-22(14)34)30-19-8-15(25)3-6-17(19)26/h3,6,13-16,21,33H,1,4-5,7-12,17H2,2H3,(H,34,36)(H,35,42);5,8-12,17,30H,1-4,6-7,13H2,(H,31,33)(H,32,39)(H,36,37);3,6-10,12,16,29H,2,4-5,11,27H2,1H3,(H,30,32)(H,31,36)/b23-13-;19-9-;18-7-.

What are the key properties of 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate?

5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 1707.03 g/mol, XLogP of 5.45, 29 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methoxy]-5-oxopentanoic acid;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 2-aminopropanoate;[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 158023621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).