7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H29FN6O4 — CID 59461626

About 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461626) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59461626
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCC4C5CC6CC(C5)CC4C6)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C28H29FN6O4/c29-20-12-32-35-23(28(38)31-11-19-17-4-15-3-16(6-17)7-18(19)5-15)9-22(34-26(20)35)27(37)30-10-14-1-2-24-21(8-14)33-25(36)13-39-24/h1-2,8-9,12,15-19H,3-7,10-11,13H2,(H,30,37)(H,31,38)(H,33,36)
• InChIKey: FLZJRJQJOUVVJN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461626) is 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCC4C5CC6CC(C5)CC4C6)n4ncc(F)c4n3)cc2N1.

What is the InChIKey of 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is FLZJRJQJOUVVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4/c29-20-12-32-35-23(28(38)31-11-19-17-4-15-3-16(6-17)7-18(19)5-15)9-22(34-26(20)35)27(37)30-10-14-1-2-24-21(8-14)33-25(36)13-39-24/h1-2,8-9,12,15-19H,3-7,10-11,13H2,(H,30,37)(H,31,38)(H,33,36).

What are the key properties of 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 532.58 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(2-adamantylmethyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).