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

C26H25N7O4 — CID 59802090

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

7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59802090) has the molecular formula C26H25N7O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• PubChem CID: 59802090
• Molecular Formula: C26H25N7O4
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.20
• IUPAC Name: 7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• SMILES: CN(C)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1
• InChI: InChI=1S/C26H25N7O4/c1-33(2)17-6-3-15(4-7-17)10-28-25(35)18-12-27-23-22(18)30-14-31-24(23)26(36)29-11-16-5-8-20-19(9-16)32-21(34)13-37-20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,28,35)(H,29,36)(H,32,34)
• InChIKey: FJVUBKXEWKUYOT-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59802090) is 7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

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

The canonical SMILES for 7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is CN(C)c1ccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1.

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

The InChIKey is FJVUBKXEWKUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4/c1-33(2)17-6-3-15(4-7-17)10-28-25(35)18-12-27-23-22(18)30-14-31-24(23)26(36)29-11-16-5-8-20-19(9-16)32-21(34)13-37-20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,28,35)(H,29,36)(H,32,34).

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

7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 499.53 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59802090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).