(3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H25N5O4S — CID 58315063

About (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315063) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315063
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)CCCCCO)s4)nc23)C(=O)N1
• InChI: InChI=1S/C24H25N5O4S/c30-9-3-1-2-4-18(31)20-8-7-19(34-20)17-12-21(26-16-5-6-16)29-23(27-17)15(13-25-29)10-14-11-22(32)28-24(14)33/h7-8,10,12-13,16,26,30H,1-6,9,11H2,(H,28,32,33)/b14-10+
• InChIKey: UTKBJHOLYYKYAK-GXDHUFHOSA-N
• XLogP: 3.20
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315063) is (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)CCCCCO)s4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is UTKBJHOLYYKYAK-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H25N5O4S/c30-9-3-1-2-4-18(31)20-8-7-19(34-20)17-12-21(26-16-5-6-16)29-23(27-17)15(13-25-29)10-14-11-22(32)28-24(14)33/h7-8,10,12-13,16,26,30H,1-6,9,11H2,(H,28,32,33)/b14-10+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 479.56 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[5-(6-hydroxyhexanoyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).