5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide

C25H28N8O3S — CID 137046248

About 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide

5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 137046248) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
• PubChem CID: 137046248
• Molecular Formula: C25H28N8O3S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.20
• IUPAC Name: 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
• SMILES: O=C(NCCCN1CCCC1)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1
• InChI: InChI=1S/C25H28N8O3S/c34-23-18(30-25(36)31-23)12-15-14-27-33-21(28-16-4-5-16)13-17(29-22(15)33)19-6-7-20(37-19)24(35)26-8-3-11-32-9-1-2-10-32/h6-7,12-14,16,34H,1-5,8-11H2,(H,26,35)(H2,30,31,36)/b15-12?,28-21+
• InChIKey: HKYONCBYPHALNU-VPRKPZDYSA-N
• XLogP: 1.01
• TPSA: 143.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?

The IUPAC name of 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide (CID 137046248) is 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?

The canonical SMILES for 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide is O=C(NCCCN1CCCC1)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.

What is the InChIKey of 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?

The InChIKey is HKYONCBYPHALNU-VPRKPZDYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c34-23-18(30-25(36)31-23)12-15-14-27-33-21(28-16-4-5-16)13-17(29-22(15)33)19-6-7-20(37-19)24(35)26-8-3-11-32-9-1-2-10-32/h6-7,12-14,16,34H,1-5,8-11H2,(H,26,35)(H2,30,31,36)/b15-12?,28-21+.

What are the key properties of 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?

5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 137046248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).