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

C24H21BrFN5O5S — CID 11527186

IUPACN-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)c3)c21
InChIInChI=1S/C24H21BrFN5O5S/c1-29-20(32)12-19(27-18-9-6-13(25)10-17(18)26)21-22(29)30(24(34)31(23(21)33)15-7-8-15)16-5-3-4-14(11-16)28-37(2,35)36/h3-6,9-12,15,27-28H,7-8H2,1-2H3
InChIKeyPDRPNIUQNAWRSA-UHFFFAOYSA-N
MW590.43 g/mol
LogP3.20
Rot. Bonds6

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

N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 11527186) has the molecular formula C24H21BrFN5O5S and a molecular weight of 590.43 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID11527186
Molecular FormulaC24H21BrFN5O5S
Molecular Weight590.43 g/mol
Exact Mass589.04
IUPAC NameN-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)c3)c21
InChIInChI=1S/C24H21BrFN5O5S/c1-29-20(32)12-19(27-18-9-6-13(25)10-17(18)26)21-22(29)30(24(34)31(23(21)33)15-7-8-15)16-5-3-4-14(11-16)28-37(2,35)36/h3-6,9-12,15,27-28H,7-8H2,1-2H3
InChIKeyPDRPNIUQNAWRSA-UHFFFAOYSA-N
XLogP3.20
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]methanesulfonamide?
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]methanesulfonamide (CID 11527186) is N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is Cn1c(=O)cc(Nc2ccc(Br)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)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]methanesulfonamide?
The InChIKey is PDRPNIUQNAWRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN5O5S/c1-29-20(32)12-19(27-18-9-6-13(25)10-17(18)26)21-22(29)30(24(34)31(23(21)33)15-7-8-15)16-5-3-4-14(11-16)28-37(2,35)36/h3-6,9-12,15,27-28H,7-8H2,1-2H3.
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]methanesulfonamide?
N-[3-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 590.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]methanesulfonamide is sourced from PubChem (CID 11527186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).