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

C31H32BrFN6O5 — CID 59717189

IUPACN-[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
SMILESCCCCC(=O)NCCC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(Br)cc4F)cc(=O)n(C)c32)c1
InChIInChI=1S/C31H32BrFN6O5/c1-3-4-8-25(40)34-14-13-26(41)35-19-6-5-7-21(16-19)38-29-28(30(43)39(31(38)44)20-10-11-20)24(17-27(42)37(29)2)36-23-12-9-18(32)15-22(23)33/h5-7,9,12,15-17,20,36H,3-4,8,10-11,13-14H2,1-2H3,(H,34,40)(H,35,41)
InChIKeyUZLRFLUVSKMCHH-UHFFFAOYSA-N
MW667.54 g/mol
LogP4.47
Rot. Bonds11

About 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

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 (PubChem CID 59717189) has the molecular formula C31H32BrFN6O5 and a molecular weight of 667.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59717189
Molecular FormulaC31H32BrFN6O5
Molecular Weight667.54 g/mol
Exact Mass666.16
IUPAC NameN-[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
SMILESCCCCC(=O)NCCC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(Br)cc4F)cc(=O)n(C)c32)c1
InChIInChI=1S/C31H32BrFN6O5/c1-3-4-8-25(40)34-14-13-26(41)35-19-6-5-7-21(16-19)38-29-28(30(43)39(31(38)44)20-10-11-20)24(17-27(42)37(29)2)36-23-12-9-18(32)15-22(23)33/h5-7,9,12,15-17,20,36H,3-4,8,10-11,13-14H2,1-2H3,(H,34,40)(H,35,41)
InChIKeyUZLRFLUVSKMCHH-UHFFFAOYSA-N
XLogP4.47
TPSA136.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.54
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

CID 163920966
CID 163920966
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
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
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
CID 89032559
CID 89032559
4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide
CID 71102638
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-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
CID 59717186
3-cyclopropyl-5-(4-ethenyl-2-fluoroanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717452
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 88961396
CID 88961396
3-cyclopropyl-8-methyl-1-phenyl-5-(4-propylanilino)pyrido[2,3-d]pyrimidine-2,4,7-trione;hydrochloride
CID 160888131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(=O)NCCC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(Br)cc4F)cc(=O)n(C)c32)c1.
What is the InChIKey of 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?
The InChIKey is UZLRFLUVSKMCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrFN6O5/c1-3-4-8-25(40)34-14-13-26(41)35-19-6-5-7-21(16-19)38-29-28(30(43)39(31(38)44)20-10-11-20)24(17-27(42)37(29)2)36-23-12-9-18(32)15-22(23)33/h5-7,9,12,15-17,20,36H,3-4,8,10-11,13-14H2,1-2H3,(H,34,40)(H,35,41).
What are the key properties of 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?
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 has a molecular weight of 667.54 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59717189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).