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

C24H22BrN5O5S — CID 59717096

IUPACN-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)c3)c21
InChIInChI=1S/C24H22BrN5O5S/c1-28-20(31)13-19(26-15-8-6-14(25)7-9-15)21-22(28)29(24(33)30(23(21)32)17-10-11-17)18-5-3-4-16(12-18)27-36(2,34)35/h3-9,12-13,17,26-27H,10-11H2,1-2H3
InChIKeyGFWMIFOEOLQRIO-UHFFFAOYSA-N
MW572.44 g/mol
LogP3.06
Rot. Bonds6

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

N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 59717096) has the molecular formula C24H22BrN5O5S and a molecular weight of 572.44 g/mol. Its IUPAC name is N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
PubChem CID59717096
Molecular FormulaC24H22BrN5O5S
Molecular Weight572.44 g/mol
Exact Mass571.05
IUPAC NameN-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCn1c(=O)cc(Nc2ccc(Br)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)c3)c21
InChIInChI=1S/C24H22BrN5O5S/c1-28-20(31)13-19(26-15-8-6-14(25)7-9-15)21-22(28)29(24(33)30(23(21)32)17-10-11-17)18-5-3-4-16(12-18)27-36(2,34)35/h3-9,12-13,17,26-27H,10-11H2,1-2H3
InChIKeyGFWMIFOEOLQRIO-UHFFFAOYSA-N
XLogP3.06
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.44
LogP ≤ 53.06
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-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (CID 59717096) is N-[3-[5-(4-bromoanilino)-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-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is Cn1c(=O)cc(Nc2ccc(Br)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)c3)c21.
What is the InChIKey of N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is GFWMIFOEOLQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O5S/c1-28-20(31)13-19(26-15-8-6-14(25)7-9-15)21-22(28)29(24(33)30(23(21)32)17-10-11-17)18-5-3-4-16(12-18)27-36(2,34)35/h3-9,12-13,17,26-27H,10-11H2,1-2H3.
What are the key properties of N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?
N-[3-[5-(4-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 572.44 g/mol, XLogP of 3.06, 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-bromoanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59717096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).