N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C26H23FIN5O4 — CID 163321876

About N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 163321876) has the molecular formula C26H23FIN5O4 and a molecular weight of 619.41 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 163321876
• Molecular Formula: C26H23FIN5O4
• Molecular Weight: 619.41 g/mol
• Exact Mass: 619.10
• IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: [2H][13C]([2H])([2H])c1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(C)=O)c3)c12
• InChI: InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)/i1+1D3
• InChIKey: LIRYPHYGHXZJBZ-KQORAOOSSA-N
• XLogP: 3.94
• TPSA: 107.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.41
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 163321876) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is [2H][13C]([2H])([2H])c1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(C)=O)c3)c12.

What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is LIRYPHYGHXZJBZ-KQORAOOSSA-N. The full InChI is InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)/i1+1D3.

What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 619.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 163321876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).