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

C43H47F3N6O6S — CID 158291573

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-c3ccc4nc(Cc5cc(C(=O)NCCN6CCOCC6)cc(C(F)(F)F)c5)ncc4c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C43H47F3N6O6S/c1-26-7-8-29(41(54)50-36-23-32(42(2,3)4)24-37(39(36)57-5)51-59(6,55)56)22-34(26)28-9-10-35-31(20-28)25-48-38(49-35)19-27-17-30(21-33(18-27)43(44,45)46)40(53)47-11-12-52-13-15-58-16-14-52/h7-10,17-18,20-25,51H,11-16,19H2,1-6H3,(H,47,53)(H,50,54)
InChIKeyGLKOAPNJRIRDPO-UHFFFAOYSA-N
MW832.95 g/mol
LogP7.21
Rot. Bonds12

About 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

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 (PubChem CID 158291573) has the molecular formula C43H47F3N6O6S and a molecular weight of 832.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]benzamide
PubChem CID158291573
Molecular FormulaC43H47F3N6O6S
Molecular Weight832.95 g/mol
Exact Mass832.32
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-c3ccc4nc(Cc5cc(C(=O)NCCN6CCOCC6)cc(C(F)(F)F)c5)ncc4c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C43H47F3N6O6S/c1-26-7-8-29(41(54)50-36-23-32(42(2,3)4)24-37(39(36)57-5)51-59(6,55)56)22-34(26)28-9-10-35-31(20-28)25-48-38(49-35)19-27-17-30(21-33(18-27)43(44,45)46)40(53)47-11-12-52-13-15-58-16-14-52/h7-10,17-18,20-25,51H,11-16,19H2,1-6H3,(H,47,53)(H,50,54)
InChIKeyGLKOAPNJRIRDPO-UHFFFAOYSA-N
XLogP7.21
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
CID 121255678
4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829298
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
[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
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
N-cyclopentyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]benzamide
CID 58829888
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58829670
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
3-chloro-4-(methanesulfonamido)-N-(2-morpholin-4-ylethyl)benzamide
CID 43910063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(NC(=O)c2ccc(C)c(-c3ccc4nc(Cc5cc(C(=O)NCCN6CCOCC6)cc(C(F)(F)F)c5)ncc4c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is GLKOAPNJRIRDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N6O6S/c1-26-7-8-29(41(54)50-36-23-32(42(2,3)4)24-37(39(36)57-5)51-59(6,55)56)22-34(26)28-9-10-35-31(20-28)25-48-38(49-35)19-27-17-30(21-33(18-27)43(44,45)46)40(53)47-11-12-52-13-15-58-16-14-52/h7-10,17-18,20-25,51H,11-16,19H2,1-6H3,(H,47,53)(H,50,54).
What are the key properties of 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?
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 has a molecular weight of 832.95 g/mol, XLogP of 7.21, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158291573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).