3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C25H20FN7O5 — CID 59764253

About 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 59764253) has the molecular formula C25H20FN7O5 and a molecular weight of 517.48 g/mol. Its IUPAC name is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 59764253
• Molecular Formula: C25H20FN7O5
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.15
• IUPAC Name: 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(NCc4ccc5c(c4)NC(=O)CO5)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C25H20FN7O5/c26-15-10-29-33-21(27-8-13-1-3-19-16(5-13)30-22(34)11-37-19)7-18(32-24(15)33)25(36)28-9-14-2-4-20-17(6-14)31-23(35)12-38-20/h1-7,10,27H,8-9,11-12H2,(H,28,36)(H,30,34)(H,31,35)
• InChIKey: CHFDCDWUIBZTNQ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 59764253) is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C1COc2ccc(CNC(=O)c3cc(NCc4ccc5c(c4)NC(=O)CO5)n4ncc(F)c4n3)cc2N1.

What is the InChIKey of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is CHFDCDWUIBZTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O5/c26-15-10-29-33-21(27-8-13-1-3-19-16(5-13)30-22(34)11-37-19)7-18(32-24(15)33)25(36)28-9-14-2-4-20-17(6-14)31-23(35)12-38-20/h1-7,10,27H,8-9,11-12H2,(H,28,36)(H,30,34)(H,31,35).

What are the key properties of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 59764253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).