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

C24H23FIN5O5S — CID 118918637

IUPAC1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)[nH]c(=O)n(-c3cccc(CS(=O)(=O)N(C)C)c3)c12
InChIInChI=1S/C24H23FIN5O5S/c1-13-20-19(21(30(4)23(13)33)27-18-9-8-15(26)11-17(18)25)22(32)28-24(34)31(20)16-7-5-6-14(10-16)12-37(35,36)29(2)3/h5-11,27H,12H2,1-4H3,(H,28,32,34)
InChIKeyLGHWNJRRTGQKHW-UHFFFAOYSA-N
MW639.45 g/mol
LogP2.56
Rot. Bonds6

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

1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide (PubChem CID 118918637) has the molecular formula C24H23FIN5O5S and a molecular weight of 639.45 g/mol. Its IUPAC name is 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide
PubChem CID118918637
Molecular FormulaC24H23FIN5O5S
Molecular Weight639.45 g/mol
Exact Mass639.04
IUPAC Name1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)[nH]c(=O)n(-c3cccc(CS(=O)(=O)N(C)C)c3)c12
InChIInChI=1S/C24H23FIN5O5S/c1-13-20-19(21(30(4)23(13)33)27-18-9-8-15(26)11-17(18)25)22(32)28-24(34)31(20)16-7-5-6-14(10-16)12-37(35,36)29(2)3/h5-11,27H,12H2,1-4H3,(H,28,32,34)
InChIKeyLGHWNJRRTGQKHW-UHFFFAOYSA-N
XLogP2.56
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide (CID 118918637) is 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)[nH]c(=O)n(-c3cccc(CS(=O)(=O)N(C)C)c3)c12.
What is the InChIKey of 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is LGHWNJRRTGQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FIN5O5S/c1-13-20-19(21(30(4)23(13)33)27-18-9-8-15(26)11-17(18)25)22(32)28-24(34)31(20)16-7-5-6-14(10-16)12-37(35,36)29(2)3/h5-11,27H,12H2,1-4H3,(H,28,32,34).
What are the key properties of 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide?
1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 639.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 118918637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).