[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate

C29H26FIN6O6 — CID 140694168

IUPAC[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)OC(=O)N4CCC4)c3)c12
InChIInChI=1S/C29H26FIN6O6/c1-15-23-22(24(34(2)25(15)38)33-21-10-7-16(31)13-20(21)30)26(39)37(18-8-9-18)28(41)36(23)19-6-3-5-17(14-19)32-27(40)43-29(42)35-11-4-12-35/h3,5-7,10,13-14,18,33H,4,8-9,11-12H2,1-2H3,(H,32,40)
InChIKeyXOSYJFIQZPEWBT-UHFFFAOYSA-N
MW700.46 g/mol
LogP4.36
Rot. Bonds5

About [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate

[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate (PubChem CID 140694168) has the molecular formula C29H26FIN6O6 and a molecular weight of 700.46 g/mol. Its IUPAC name is [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate.

Molecular Properties

Compound Name[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate
PubChem CID140694168
Molecular FormulaC29H26FIN6O6
Molecular Weight700.46 g/mol
Exact Mass700.09
IUPAC Name[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)OC(=O)N4CCC4)c3)c12
InChIInChI=1S/C29H26FIN6O6/c1-15-23-22(24(34(2)25(15)38)33-21-10-7-16(31)13-20(21)30)26(39)37(18-8-9-18)28(41)36(23)19-6-3-5-17(14-19)32-27(40)43-29(42)35-11-4-12-35/h3,5-7,10,13-14,18,33H,4,8-9,11-12H2,1-2H3,(H,32,40)
InChIKeyXOSYJFIQZPEWBT-UHFFFAOYSA-N
XLogP4.36
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate?
The IUPAC name of [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate (CID 140694168) is [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate.
What is the SMILES notation for [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate?
The canonical SMILES for [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)OC(=O)N4CCC4)c3)c12.
What is the InChIKey of [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate?
The InChIKey is XOSYJFIQZPEWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FIN6O6/c1-15-23-22(24(34(2)25(15)38)33-21-10-7-16(31)13-20(21)30)26(39)37(18-8-9-18)28(41)36(23)19-6-3-5-17(14-19)32-27(40)43-29(42)35-11-4-12-35/h3,5-7,10,13-14,18,33H,4,8-9,11-12H2,1-2H3,(H,32,40).
What are the key properties of [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate?
[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate has a molecular weight of 700.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate is sourced from PubChem (CID 140694168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).