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

C22H17FN8O4 — CID 59462799

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

3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462799) has the molecular formula C22H17FN8O4 and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462799
• Molecular Formula: C22H17FN8O4
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.14
• IUPAC Name: 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ncccn4)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C22H17FN8O4/c23-13-9-28-31-16(22(34)27-10-18-24-4-1-5-25-18)7-15(30-20(13)31)21(33)26-8-12-2-3-17-14(6-12)29-19(32)11-35-17/h1-7,9H,8,10-11H2,(H,26,33)(H,27,34)(H,29,32)
• InChIKey: YZZKGJOXTCLKDC-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 152.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462799) is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

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

The canonical SMILES for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ncccn4)n4ncc(F)c4n3)cc2N1.

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

The InChIKey is YZZKGJOXTCLKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O4/c23-13-9-28-31-16(22(34)27-10-18-24-4-1-5-25-18)7-15(30-20(13)31)21(33)26-8-12-2-3-17-14(6-12)29-19(32)11-35-17/h1-7,9H,8,10-11H2,(H,26,33)(H,27,34)(H,29,32).

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

3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 476.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).