[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate

C32H29ClFN7O6 — CID 77495608

About [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate

[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 77495608) has the molecular formula C32H29ClFN7O6 and a molecular weight of 662.08 g/mol. Its IUPAC name is [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 77495608
• Molecular Formula: C32H29ClFN7O6
• Molecular Weight: 662.08 g/mol
• Exact Mass: 661.19
• IUPAC Name: [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C32H29ClFN7O6/c1-18(36-32(45)46-16-19-5-3-2-4-6-19)31(44)47-17-40-28(42)12-20(30(40)43)11-21-15-35-41-27(37-23-8-9-23)14-26(39-29(21)41)38-25-13-22(33)7-10-24(25)34/h2-7,10-11,13-15,18,23,37H,8-9,12,16-17H2,1H3,(H,36,45)(H,38,39)
• InChIKey: SMTZBUZNNCJQIS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.08
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate (CID 77495608) is [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.

What is the InChIKey of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is SMTZBUZNNCJQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN7O6/c1-18(36-32(45)46-16-19-5-3-2-4-6-19)31(44)47-17-40-28(42)12-20(30(40)43)11-21-15-35-41-27(37-23-8-9-23)14-26(39-29(21)41)38-25-13-22(33)7-10-24(25)34/h2-7,10-11,13-15,18,23,37H,8-9,12,16-17H2,1H3,(H,36,45)(H,38,39).

What are the key properties of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?

[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 662.08 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 77495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).