N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide

C29H23F4N7O4S — CID 126504825

IUPACN-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc(-c2c(F)ccc(NS(=O)(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3ccnc(N)n3)nc12
InChIInChI=1S/C29H23F4N7O4S/c1-43-22-14-15(23-17(30)5-6-20(24(23)33)39-45(41,42)26-18(31)3-2-4-19(26)32)13-16-25(22)37-27(21-7-8-35-29(34)36-21)38-28(16)40-9-11-44-12-10-40/h2-8,13-14,39H,9-12H2,1H3,(H2,34,35,36)
InChIKeyFEMFMJDKONNRDV-UHFFFAOYSA-N
MW641.61 g/mol
LogP4.54
Rot. Bonds7

About N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 126504825) has the molecular formula C29H23F4N7O4S and a molecular weight of 641.61 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID126504825
Molecular FormulaC29H23F4N7O4S
Molecular Weight641.61 g/mol
Exact Mass641.15
IUPAC NameN-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc(-c2c(F)ccc(NS(=O)(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3ccnc(N)n3)nc12
InChIInChI=1S/C29H23F4N7O4S/c1-43-22-14-15(23-17(30)5-6-20(24(23)33)39-45(41,42)26-18(31)3-2-4-19(26)32)13-16-25(22)37-27(21-7-8-35-29(34)36-21)38-28(16)40-9-11-44-12-10-40/h2-8,13-14,39H,9-12H2,1H3,(H2,34,35,36)
InChIKeyFEMFMJDKONNRDV-UHFFFAOYSA-N
XLogP4.54
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-[3-[2-(2-aminopyrimidin-5-yl)-3-ethyl-8-methoxy-4-morpholin-4-ylquinolin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 144731977
1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 86275814
2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfinamide
CID 138479743
N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine
CID 144731933
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154958236
N-(2-fluorophenyl)-4-methoxy-3-(3-morpholin-4-yl-1H-pyrazolo[5,4-b]pyridin-5-yl)benzenesulfonamide
CID 177245194
N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86273188
1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
CID 138479761
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 176863733
6-(3,4-dimethoxyphenyl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-amine
CID 11996073
3-(2-aminopyrimidin-4-yl)-2-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 154957923
N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-[1-(oxan-2-yl)indazol-4-yl]quinazolin-6-yl]phenyl]propane-1-sulfonamide
CID 159116129

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide (CID 126504825) is N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide is COc1cc(-c2c(F)ccc(NS(=O)(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3ccnc(N)n3)nc12.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is FEMFMJDKONNRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7O4S/c1-43-22-14-15(23-17(30)5-6-20(24(23)33)39-45(41,42)26-18(31)3-2-4-19(26)32)13-16-25(22)37-27(21-7-8-35-29(34)36-21)38-28(16)40-9-11-44-12-10-40/h2-8,13-14,39H,9-12H2,1H3,(H2,34,35,36).
What are the key properties of N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 641.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 126504825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).