N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen

C42H54F3N5O9S — CID 145054501

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen
SMILESCOCCOCCOCCOc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)cc(OC(F)(F)F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C42H48F3N5O9S.3H2/c1-26-8-9-28(39(51)48-36-20-30(41(2,3)4)21-37(38(36)55-6)50-60(7,52)53)19-34(26)27-10-11-35-29(18-27)25-46-40(49-35)47-31-22-32(24-33(23-31)59-42(43,44)45)58-17-16-57-15-14-56-13-12-54-5;;;/h8-11,18-25,50H,12-17H2,1-7H3,(H,48,51)(H,46,47,49);3*1H
InChIKeySUGVEHMBHXYLLI-UHFFFAOYSA-N
MW861.98 g/mol
LogP8.97
Rot. Bonds19

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen (PubChem CID 145054501) has the molecular formula C42H54F3N5O9S and a molecular weight of 861.98 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen
PubChem CID145054501
Molecular FormulaC42H54F3N5O9S
Molecular Weight861.98 g/mol
Exact Mass861.36
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen
SMILESCOCCOCCOCCOc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)cc(OC(F)(F)F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C42H48F3N5O9S.3H2/c1-26-8-9-28(39(51)48-36-20-30(41(2,3)4)21-37(38(36)55-6)50-60(7,52)53)19-34(26)27-10-11-35-29(18-27)25-46-40(49-35)47-31-22-32(24-33(23-31)59-42(43,44)45)58-17-16-57-15-14-56-13-12-54-5;;;/h8-11,18-25,50H,12-17H2,1-7H3,(H,48,51)(H,46,47,49);3*1H
InChIKeySUGVEHMBHXYLLI-UHFFFAOYSA-N
XLogP8.97
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.98
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen with MolForge

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
CID 121255678
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide
CID 160598194
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]benzamide
CID 158291573
[2-[5-tert-butyl-2-methoxy-3-[[3-[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]quinazolin-6-yl]-4-methylbenzoyl]amino]anilino]-2-oxoethyl] dihydrogen phosphate
CID 130237238
3-(2-aminoquinazolin-6-yl)-N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829444
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 86272112
3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid
CID 86273060
4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide
CID 58830110
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen (CID 145054501) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen is COCCOCCOCCOc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)cc(OC(F)(F)F)c1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen?
The InChIKey is SUGVEHMBHXYLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3N5O9S.3H2/c1-26-8-9-28(39(51)48-36-20-30(41(2,3)4)21-37(38(36)55-6)50-60(7,52)53)19-34(26)27-10-11-35-29(18-27)25-46-40(49-35)47-31-22-32(24-33(23-31)59-42(43,44)45)58-17-16-57-15-14-56-13-12-54-5;;;/h8-11,18-25,50H,12-17H2,1-7H3,(H,48,51)(H,46,47,49);3*1H.
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen has a molecular weight of 861.98 g/mol, XLogP of 8.97, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(trifluoromethoxy)anilino]quinazolin-6-yl]-4-methylbenzamide;molecular hydrogen is sourced from PubChem (CID 145054501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).