7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

C31H34BrF2N7O4S2 — CID 159465059

IUPAC7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.[C-]#[N+]c1cc2ncnc(N3CCCC(CS(C)(=O)=O)C3)c2cc1F
InChIInChI=1S/C16H17FN4O2S.C15H17BrFN3O2S/c1-18-15-7-14-12(6-13(15)17)16(20-10-19-14)21-5-3-4-11(8-21)9-24(2,22)23;1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h6-7,10-11H,3-5,8-9H2,2H3;5-6,9-10H,2-4,7-8H2,1H3
InChIKeyLVBOLAJSGLZTPB-UHFFFAOYSA-N
MW750.69 g/mol
LogP5.37
Rot. Bonds6

About 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 159465059) has the molecular formula C31H34BrF2N7O4S2 and a molecular weight of 750.69 g/mol. Its IUPAC name is 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
PubChem CID159465059
Molecular FormulaC31H34BrF2N7O4S2
Molecular Weight750.69 g/mol
Exact Mass749.13
IUPAC Name7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.[C-]#[N+]c1cc2ncnc(N3CCCC(CS(C)(=O)=O)C3)c2cc1F
InChIInChI=1S/C16H17FN4O2S.C15H17BrFN3O2S/c1-18-15-7-14-12(6-13(15)17)16(20-10-19-14)21-5-3-4-11(8-21)9-24(2,22)23;1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h6-7,10-11H,3-5,8-9H2,2H3;5-6,9-10H,2-4,7-8H2,1H3
InChIKeyLVBOLAJSGLZTPB-UHFFFAOYSA-N
XLogP5.37
TPSA130.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.69
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide
CID 142582747
7-Bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline
CID 148137364
6-Fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 152824385
6-Fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline
CID 159096290
7-Bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 159465060
N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 157052845
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-fluoro-7-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane
CID 158336626
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane
CID 161134270
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-fluoro-7-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 163506049
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-fluoro-7-morpholin-4-ylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 163545021
7-Fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 163789142
6,7-Difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 164129584

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 159465059) is 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is CS(=O)(=O)CC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.[C-]#[N+]c1cc2ncnc(N3CCCC(CS(C)(=O)=O)C3)c2cc1F.
What is the InChIKey of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The InChIKey is LVBOLAJSGLZTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S.C15H17BrFN3O2S/c1-18-15-7-14-12(6-13(15)17)16(20-10-19-14)21-5-3-4-11(8-21)9-24(2,22)23;1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h6-7,10-11H,3-5,8-9H2,2H3;5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 750.69 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 159465059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).