tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

C19H23BrClFN4O4S — CID 171484065

IUPACtert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C19H23BrClFN4O4S/c1-10-9-25(18(27)30-19(2,3)4)6-7-26(10)16-11-8-12(21)13(20)14(22)15(11)23-17(24-16)31(5,28)29/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyBVLGIRVOJXPSJV-JTQLQIEISA-N
MW537.84 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 171484065) has the molecular formula C19H23BrClFN4O4S and a molecular weight of 537.84 g/mol. Its IUPAC name is tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID171484065
Molecular FormulaC19H23BrClFN4O4S
Molecular Weight537.84 g/mol
Exact Mass536.03
IUPAC Nametert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C19H23BrClFN4O4S/c1-10-9-25(18(27)30-19(2,3)4)6-7-26(10)16-11-8-12(21)13(20)14(22)15(11)23-17(24-16)31(5,28)29/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyBVLGIRVOJXPSJV-JTQLQIEISA-N
XLogP4.03
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.84
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-(7-bromo-5-chloro-4-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331481
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331490
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (CID 171484065) is tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2c(F)c(Br)c(Cl)cc12.
What is the InChIKey of tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is BVLGIRVOJXPSJV-JTQLQIEISA-N. The full InChI is InChI=1S/C19H23BrClFN4O4S/c1-10-9-25(18(27)30-19(2,3)4)6-7-26(10)16-11-8-12(21)13(20)14(22)15(11)23-17(24-16)31(5,28)29/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 537.84 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171484065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).