4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate

C29H26F4IN5O6 — CID 90429592

IUPAC4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate
SMILESCC(=O)Nc1cccc(-n2c(=O)n(CCCCOC(=O)C(F)(F)F)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C29H26F4IN5O6/c1-15-23-22(24(37(3)25(15)41)36-21-10-9-17(34)13-20(21)30)26(42)38(11-4-5-12-45-27(43)29(31,32)33)28(44)39(23)19-8-6-7-18(14-19)35-16(2)40/h6-10,13-14,36H,4-5,11-12H2,1-3H3,(H,35,40)
InChIKeyGBYVVQFZODINKR-UHFFFAOYSA-N
MW743.45 g/mol
LogP4.49
Rot. Bonds9

About 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate

4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate (PubChem CID 90429592) has the molecular formula C29H26F4IN5O6 and a molecular weight of 743.45 g/mol. Its IUPAC name is 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate
PubChem CID90429592
Molecular FormulaC29H26F4IN5O6
Molecular Weight743.45 g/mol
Exact Mass743.09
IUPAC Name4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate
SMILESCC(=O)Nc1cccc(-n2c(=O)n(CCCCOC(=O)C(F)(F)F)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C29H26F4IN5O6/c1-15-23-22(24(37(3)25(15)41)36-21-10-9-17(34)13-20(21)30)26(42)38(11-4-5-12-45-27(43)29(31,32)33)28(44)39(23)19-8-6-7-18(14-19)35-16(2)40/h6-10,13-14,36H,4-5,11-12H2,1-3H3,(H,35,40)
InChIKeyGBYVVQFZODINKR-UHFFFAOYSA-N
XLogP4.49
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate (CID 90429592) is 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate is CC(=O)Nc1cccc(-n2c(=O)n(CCCCOC(=O)C(F)(F)F)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.
What is the InChIKey of 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate?
The InChIKey is GBYVVQFZODINKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4IN5O6/c1-15-23-22(24(37(3)25(15)41)36-21-10-9-17(34)13-20(21)30)26(42)38(11-4-5-12-45-27(43)29(31,32)33)28(44)39(23)19-8-6-7-18(14-19)35-16(2)40/h6-10,13-14,36H,4-5,11-12H2,1-3H3,(H,35,40).
What are the key properties of 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate?
4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate has a molecular weight of 743.45 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-acetamidophenyl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-3-yl]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 90429592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).