tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate

C20H22BrClF4N4O2 — CID 166489220

IUPACtert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(N(C)c2nc(Cl)nc3c(F)c(Br)c(C(F)(F)F)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22BrClF4N4O2/c1-9-12(6-7-30(9)18(31)32-19(2,3)4)29(5)16-10-8-11(20(24,25)26)13(21)14(23)15(10)27-17(22)28-16/h8-9,12H,6-7H2,1-5H3
InChIKeyMJJDRAWBXNVFTK-UHFFFAOYSA-N
MW541.77 g/mol
LogP6.04
Rot. Bonds2

About tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate

tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 166489220) has the molecular formula C20H22BrClF4N4O2 and a molecular weight of 541.77 g/mol. Its IUPAC name is tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate
PubChem CID166489220
Molecular FormulaC20H22BrClF4N4O2
Molecular Weight541.77 g/mol
Exact Mass540.06
IUPAC Nametert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(N(C)c2nc(Cl)nc3c(F)c(Br)c(C(F)(F)F)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22BrClF4N4O2/c1-9-12(6-7-30(9)18(31)32-19(2,3)4)29(5)16-10-8-11(20(24,25)26)13(21)14(23)15(10)27-17(22)28-16/h8-9,12H,6-7H2,1-5H3
InChIKeyMJJDRAWBXNVFTK-UHFFFAOYSA-N
XLogP6.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.77
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3R)-3-[(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-2-methylpyrrolidine-1-carboxylate
CID 172577612
tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171453942
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 166466077
tert-butyl 3-[2-[acetyl(methyl)amino]-7-bromo-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170768904
tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168976411
7-bromo-2-chloro-N-cyclopropyl-8-fluoro-N,6-dimethylquinazolin-4-amine;ethane
CID 176976685
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168990794
2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767225
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 171422996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate (CID 166489220) is tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate is CC1C(N(C)c2nc(Cl)nc3c(F)c(Br)c(C(F)(F)F)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is MJJDRAWBXNVFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClF4N4O2/c1-9-12(6-7-30(9)18(31)32-19(2,3)4)29(5)16-10-8-11(20(24,25)26)13(21)14(23)15(10)27-17(22)28-16/h8-9,12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 541.77 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 166489220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).