2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C29H28FN5O5S — CID 44556093

IUPAC2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(Cn2c(=O)ccc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C29H28FN5O5S/c1-5-39-16-21-14-20(15-35-26(36)13-12-22-17(2)31-19(4)32-29(22)35)10-11-23(21)24-8-6-7-9-25(24)41(37,38)34-28-27(30)18(3)40-33-28/h6-14H,5,15-16H2,1-4H3,(H,33,34)
InChIKeyHIMKWUPCFZIDTO-UHFFFAOYSA-N
MW577.64 g/mol
LogP4.90
Rot. Bonds9

About 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44556093) has the molecular formula C29H28FN5O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID44556093
Molecular FormulaC29H28FN5O5S
Molecular Weight577.64 g/mol
Exact Mass577.18
IUPAC Name2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(Cn2c(=O)ccc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C29H28FN5O5S/c1-5-39-16-21-14-20(15-35-26(36)13-12-22-17(2)31-19(4)32-29(22)35)10-11-23(21)24-8-6-7-9-25(24)41(37,38)34-28-27(30)18(3)40-33-28/h6-14H,5,15-16H2,1-4H3,(H,33,34)
InChIKeyHIMKWUPCFZIDTO-UHFFFAOYSA-N
XLogP4.90
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

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Related Compounds

3-[[4-[2-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 22574645
3-[[4-[2-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 22574798
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 44554815
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]benzenesulfonamide
CID 44554977
2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556091
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
CID 54746068
3-[[4-[2-[(4,5-Dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 88007493
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-N-methyl-2-propylimidazole-4-carboxamide
CID 88007554
3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-N-methyl-2-propylimidazole-4-carboxamide
CID 88007602
(Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal
CID 143918445
2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44537838
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44537975

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44556093) is 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is CCOCc1cc(Cn2c(=O)ccc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F.
What is the InChIKey of 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is HIMKWUPCFZIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5S/c1-5-39-16-21-14-20(15-35-26(36)13-12-22-17(2)31-19(4)32-29(22)35)10-11-23(21)24-8-6-7-9-25(24)41(37,38)34-28-27(30)18(3)40-33-28/h6-14H,5,15-16H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 577.64 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44556093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).