N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide

C37H32BrF6N9O6 — CID 156831786

IUPACN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)CC3CC(=O)Nc4ccc(Nc5ncc(C(F)(F)F)c(NCC(F)(F)F)n5)cc43)n2)cc(OC)c1OC
InChIInChI=1S/C37H32BrF6N9O6/c1-56-27-13-20(14-28(57-2)31(27)58-3)49-35-46-16-23(38)33(53-35)59-26-7-5-4-6-25(26)51-30(55)11-18-10-29(54)50-24-9-8-19(12-21(18)24)48-34-45-15-22(37(42,43)44)32(52-34)47-17-36(39,40)41/h4-9,12-16,18H,10-11,17H2,1-3H3,(H,50,54)(H,51,55)(H,46,49,53)(H2,45,47,48,52)
InChIKeyHKULOKCHGQMKCD-UHFFFAOYSA-N
MW892.61 g/mol
LogP8.78
Rot. Bonds14

About N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide

N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide (PubChem CID 156831786) has the molecular formula C37H32BrF6N9O6 and a molecular weight of 892.61 g/mol. Its IUPAC name is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide
PubChem CID156831786
Molecular FormulaC37H32BrF6N9O6
Molecular Weight892.61 g/mol
Exact Mass891.16
IUPAC NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)CC3CC(=O)Nc4ccc(Nc5ncc(C(F)(F)F)c(NCC(F)(F)F)n5)cc43)n2)cc(OC)c1OC
InChIInChI=1S/C37H32BrF6N9O6/c1-56-27-13-20(14-28(57-2)31(27)58-3)49-35-46-16-23(38)33(53-35)59-26-7-5-4-6-25(26)51-30(55)11-18-10-29(54)50-24-9-8-19(12-21(18)24)48-34-45-15-22(37(42,43)44)32(52-34)47-17-36(39,40)41/h4-9,12-16,18H,10-11,17H2,1-3H3,(H,50,54)(H,51,55)(H,46,49,53)(H2,45,47,48,52)
InChIKeyHKULOKCHGQMKCD-UHFFFAOYSA-N
XLogP8.78
TPSA182.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.61
LogP ≤ 58.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide?
The IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide (CID 156831786) is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide.
What is the SMILES notation for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide?
The canonical SMILES for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide is COc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)CC3CC(=O)Nc4ccc(Nc5ncc(C(F)(F)F)c(NCC(F)(F)F)n5)cc43)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide?
The InChIKey is HKULOKCHGQMKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrF6N9O6/c1-56-27-13-20(14-28(57-2)31(27)58-3)49-35-46-16-23(38)33(53-35)59-26-7-5-4-6-25(26)51-30(55)11-18-10-29(54)50-24-9-8-19(12-21(18)24)48-34-45-15-22(37(42,43)44)32(52-34)47-17-36(39,40)41/h4-9,12-16,18H,10-11,17H2,1-3H3,(H,50,54)(H,51,55)(H,46,49,53)(H2,45,47,48,52).
What are the key properties of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide?
N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide has a molecular weight of 892.61 g/mol, XLogP of 8.78, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2-[2-oxo-6-[[4-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]acetamide is sourced from PubChem (CID 156831786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).