N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide

C26H23FIN5O4 — CID 71730962

About N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide

N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide (PubChem CID 71730962) has the molecular formula C26H23FIN5O4 and a molecular weight of 615.40 g/mol. Its IUPAC name is N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
• PubChem CID: 71730962
• Molecular Formula: C26H23FIN5O4
• Molecular Weight: 615.40 g/mol
• Exact Mass: 615.08
• IUPAC Name: N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C)c(=O)n(-c3cccc(C(=O)NC4CC4)c3)c12
• InChI: InChI=1S/C26H23FIN5O4/c1-13-21-20(22(31(2)24(13)35)30-19-10-7-15(28)12-18(19)27)25(36)32(3)26(37)33(21)17-6-4-5-14(11-17)23(34)29-16-8-9-16/h4-7,10-12,16,30H,8-9H2,1-3H3,(H,29,34)
• InChIKey: NJEIKIJJIXTUOF-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 107.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.40
LogP ≤ 5	3.08
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-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?

The IUPAC name of N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide (CID 71730962) is N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?

The canonical SMILES for N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C)c(=O)n(-c3cccc(C(=O)NC4CC4)c3)c12.

What is the InChIKey of N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?

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

What are the key properties of N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?

N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide has a molecular weight of 615.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide is sourced from PubChem (CID 71730962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).