N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide

C21H15ClF3N5O3S — CID 166081396

IUPACN-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(Cl)nc34)c2F)c(C)c1F
InChIInChI=1S/C21H15ClF3N5O3S/c1-10-15(7-6-14(33-2)17(10)24)34(31,32)30-12-4-3-11(23)19(18(12)25)29-21-20-13(26-9-27-21)5-8-16(22)28-20/h3-9,30H,1-2H3,(H,26,27,29)
InChIKeyGFIUXXKKVSWDNA-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.96
Rot. Bonds6

About N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide

N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 166081396) has the molecular formula C21H15ClF3N5O3S and a molecular weight of 509.90 g/mol. Its IUPAC name is N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide
PubChem CID166081396
Molecular FormulaC21H15ClF3N5O3S
Molecular Weight509.90 g/mol
Exact Mass509.05
IUPAC NameN-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(Cl)nc34)c2F)c(C)c1F
InChIInChI=1S/C21H15ClF3N5O3S/c1-10-15(7-6-14(33-2)17(10)24)34(31,32)30-12-4-3-11(23)19(18(12)25)29-21-20-13(26-9-27-21)5-8-16(22)28-20/h3-9,30H,1-2H3,(H,26,27,29)
InChIKeyGFIUXXKKVSWDNA-UHFFFAOYSA-N
XLogP4.96
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide
CID 166081752
N-(4-chloro-2-methoxyphenyl)-3-fluoro-4-methoxy-2-methylbenzenesulfonamide
CID 167870592
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-chloro-2-methylbenzenesulfonamide
CID 172879102
3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 166081461
N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
CID 166081246
N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459523
N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 166081668
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide
CID 172879108
N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459624
N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
CID 166081449
N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459586
2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide
CID 166081847

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide (CID 166081396) is N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(Cl)nc34)c2F)c(C)c1F.
What is the InChIKey of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is GFIUXXKKVSWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3S/c1-10-15(7-6-14(33-2)17(10)24)34(31,32)30-12-4-3-11(23)19(18(12)25)29-21-20-13(26-9-27-21)5-8-16(22)28-20/h3-9,30H,1-2H3,(H,26,27,29).
What are the key properties of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide?
N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 509.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 166081396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).