N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C31H27FIN5O5 — CID 71048303

About N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 71048303) has the molecular formula C31H27FIN5O5 and a molecular weight of 695.49 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 71048303
• Molecular Formula: C31H27FIN5O5
• Molecular Weight: 695.49 g/mol
• Exact Mass: 695.10
• IUPAC Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccc(CO)cc3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C31H27FIN5O5/c1-17-27-26(28(36(3)29(17)41)35-25-12-11-21(33)13-24(25)32)30(42)37(15-19-7-9-20(16-39)10-8-19)31(43)38(27)23-6-4-5-22(14-23)34-18(2)40/h4-14,35,39H,15-16H2,1-3H3,(H,34,40)
• InChIKey: GSVFIBFIAGGEQE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.49
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 71048303) is N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccc(CO)cc3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

What is the InChIKey of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is GSVFIBFIAGGEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FIN5O5/c1-17-27-26(28(36(3)29(17)41)35-25-12-11-21(33)13-24(25)32)30(42)37(15-19-7-9-20(16-39)10-8-19)31(43)38(27)23-6-4-5-22(14-23)34-18(2)40/h4-14,35,39H,15-16H2,1-3H3,(H,34,40).

What are the key properties of N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 695.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-fluoro-4-iodoanilino)-3-[[4-(hydroxymethyl)phenyl]methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 71048303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).