N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide

C34H34F3N7O4SSi — CID 171459642

IUPACN-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)N(COCC[Si](C)(C)C)c1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(CO)cccc54)nc23)c1F
InChIInChI=1S/C34H34F3N7O4SSi/c1-21-23(35)8-6-10-28(21)49(46,47)44(20-48-15-16-50(2,3)4)26-13-11-24(36)32(30(26)37)42-34-33-25(38-18-39-34)12-14-29(41-33)43-19-40-31-22(17-45)7-5-9-27(31)43/h5-14,18-19,45H,15-17,20H2,1-4H3,(H,38,39,42)
InChIKeyXLYJWNCMWRDEBR-UHFFFAOYSA-N
MW721.84 g/mol
LogP6.83
Rot. Bonds12

About N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide

N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 171459642) has the molecular formula C34H34F3N7O4SSi and a molecular weight of 721.84 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
PubChem CID171459642
Molecular FormulaC34H34F3N7O4SSi
Molecular Weight721.84 g/mol
Exact Mass721.21
IUPAC NameN-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)N(COCC[Si](C)(C)C)c1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(CO)cccc54)nc23)c1F
InChIInChI=1S/C34H34F3N7O4SSi/c1-21-23(35)8-6-10-28(21)49(46,47)44(20-48-15-16-50(2,3)4)26-13-11-24(36)32(30(26)37)42-34-33-25(38-18-39-34)12-14-29(41-33)43-19-40-31-22(17-45)7-5-9-27(31)43/h5-14,18-19,45H,15-17,20H2,1-4H3,(H,38,39,42)
InChIKeyXLYJWNCMWRDEBR-UHFFFAOYSA-N
XLogP6.83
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (CID 171459642) is N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)N(COCC[Si](C)(C)C)c1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(CO)cccc54)nc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The InChIKey is XLYJWNCMWRDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O4SSi/c1-21-23(35)8-6-10-28(21)49(46,47)44(20-48-15-16-50(2,3)4)26-13-11-24(36)32(30(26)37)42-34-33-25(38-18-39-34)12-14-29(41-33)43-19-40-31-22(17-45)7-5-9-27(31)43/h5-14,18-19,45H,15-17,20H2,1-4H3,(H,38,39,42).
What are the key properties of N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 721.84 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 171459642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).