N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide

C28H24BrFN6O5S — CID 71048302

IUPACN-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(=O)(=O)C4C=CC=NC4)c3)c21
InChIInChI=1S/C28H24BrFN6O5S/c1-34-24(37)14-23(32-22-10-7-16(29)12-21(22)30)25-26(34)35(28(39)36(27(25)38)18-8-9-18)19-5-2-4-17(13-19)33-42(40,41)20-6-3-11-31-15-20/h2-7,10-14,18,20,32-33H,8-9,15H2,1H3
InChIKeyJEPFEAXWYMFHCM-UHFFFAOYSA-N
MW655.51 g/mol
LogP3.58
Rot. Bonds7

About N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide

N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide (PubChem CID 71048302) has the molecular formula C28H24BrFN6O5S and a molecular weight of 655.51 g/mol. Its IUPAC name is N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide
PubChem CID71048302
Molecular FormulaC28H24BrFN6O5S
Molecular Weight655.51 g/mol
Exact Mass654.07
IUPAC NameN-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(=O)(=O)C4C=CC=NC4)c3)c21
InChIInChI=1S/C28H24BrFN6O5S/c1-34-24(37)14-23(32-22-10-7-16(29)12-21(22)30)25-26(34)35(28(39)36(27(25)38)18-8-9-18)19-5-2-4-17(13-19)33-42(40,41)20-6-3-11-31-15-20/h2-7,10-14,18,20,32-33H,8-9,15H2,1H3
InChIKeyJEPFEAXWYMFHCM-UHFFFAOYSA-N
XLogP3.58
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide with MolForge

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Related Compounds

N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
CID 59717096
N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
CID 59717346
CID 89032559
CID 89032559
N-[3-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]anilino]-3-oxopropyl]pentanamide
CID 59717189
CID 163920966
CID 163920966
3-cyclopropyl-5-(4-ethenyl-2-fluoroanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717452
CID 88961396
CID 88961396
N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 143152708
3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717505
N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide
CID 143152721
3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717337
N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide
CID 88961402

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide?
The IUPAC name of N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide (CID 71048302) is N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide?
The canonical SMILES for N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide is Cn1c(=O)cc(Nc2ccc(Br)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(=O)(=O)C4C=CC=NC4)c3)c21.
What is the InChIKey of N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide?
The InChIKey is JEPFEAXWYMFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN6O5S/c1-34-24(37)14-23(32-22-10-7-16(29)12-21(22)30)25-26(34)35(28(39)36(27(25)38)18-8-9-18)19-5-2-4-17(13-19)33-42(40,41)20-6-3-11-31-15-20/h2-7,10-14,18,20,32-33H,8-9,15H2,1H3.
What are the key properties of N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide?
N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide has a molecular weight of 655.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-2,3-dihydropyridine-3-sulfonamide is sourced from PubChem (CID 71048302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).