4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

C25H19F3N6O5 — CID 59801940

About 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59801940) has the molecular formula C25H19F3N6O5 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• PubChem CID: 59801940
• Molecular Formula: C25H19F3N6O5
• Molecular Weight: 540.46 g/mol
• Exact Mass: 540.14
• IUPAC Name: 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCc5ccc(OC(F)(F)F)cc5)c[nH]c34)cc2N1
• InChI: InChI=1S/C25H19F3N6O5/c26-25(27,28)39-15-4-1-13(2-5-15)8-30-23(36)16-10-29-21-20(16)32-12-33-22(21)24(37)31-9-14-3-6-18-17(7-14)34-19(35)11-38-18/h1-7,10,12,29H,8-9,11H2,(H,30,36)(H,31,37)(H,34,35)
• InChIKey: WNCPXXXOTIQEEY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 147.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The IUPAC name of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59801940) is 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

What is the SMILES notation for 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The canonical SMILES for 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCc5ccc(OC(F)(F)F)cc5)c[nH]c34)cc2N1.

What is the InChIKey of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The InChIKey is WNCPXXXOTIQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O5/c26-25(27,28)39-15-4-1-13(2-5-15)8-30-23(36)16-10-29-21-20(16)32-12-33-22(21)24(37)31-9-14-3-6-18-17(7-14)34-19(35)11-38-18/h1-7,10,12,29H,8-9,11H2,(H,30,36)(H,31,37)(H,34,35).

What are the key properties of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 540.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59801940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).