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

C25H23FIN5O6S — CID 118665827

IUPAC2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide
SMILESCNC(=O)C(C)S(=O)(=O)c1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C25H23FIN5O6S/c1-12-20-19(21(31(4)24(12)35)29-18-9-8-14(27)10-17(18)26)23(34)30-25(36)32(20)15-6-5-7-16(11-15)39(37,38)13(2)22(33)28-3/h5-11,13,29H,1-4H3,(H,28,33)(H,30,34,36)
InChIKeyKIPXWKSVDVYKFA-UHFFFAOYSA-N
MW667.46 g/mol
LogP2.08
Rot. Bonds6

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

2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide (PubChem CID 118665827) has the molecular formula C25H23FIN5O6S and a molecular weight of 667.46 g/mol. Its IUPAC name is 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide
PubChem CID118665827
Molecular FormulaC25H23FIN5O6S
Molecular Weight667.46 g/mol
Exact Mass667.04
IUPAC Name2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide
SMILESCNC(=O)C(C)S(=O)(=O)c1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C25H23FIN5O6S/c1-12-20-19(21(31(4)24(12)35)29-18-9-8-14(27)10-17(18)26)23(34)30-25(36)32(20)15-6-5-7-16(11-15)39(37,38)13(2)22(33)28-3/h5-11,13,29H,1-4H3,(H,28,33)(H,30,34,36)
InChIKeyKIPXWKSVDVYKFA-UHFFFAOYSA-N
XLogP2.08
TPSA152.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide?
The IUPAC name of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide (CID 118665827) is 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide.
What is the SMILES notation for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide?
The canonical SMILES for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide is CNC(=O)C(C)S(=O)(=O)c1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.
What is the InChIKey of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide?
The InChIKey is KIPXWKSVDVYKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FIN5O6S/c1-12-20-19(21(31(4)24(12)35)29-18-9-8-14(27)10-17(18)26)23(34)30-25(36)32(20)15-6-5-7-16(11-15)39(37,38)13(2)22(33)28-3/h5-11,13,29H,1-4H3,(H,28,33)(H,30,34,36).
What are the key properties of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide?
2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide has a molecular weight of 667.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide is sourced from PubChem (CID 118665827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).