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

C35H48BrF2N9O5S2 — CID 161134270

IUPACN-[[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
SMILESC.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1
InChIInChI=1S/C19H26FN5O3S.C15H18BrFN4O2S.CH4/c1-29(26,27)23-11-14-3-2-4-25(12-14)19-15-9-16(20)18(10-17(15)21-13-22-19)24-5-7-28-8-6-24;1-24(22,23)20-7-10-3-2-4-21(8-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15;/h9-10,13-14,23H,2-8,11-12H2,1H3;5-6,9-10,20H,2-4,7-8H2,1H3;1H4
InChIKeyUMOZEBJHPFWFPF-UHFFFAOYSA-N
MW856.86 g/mol
LogP4.30
Rot. Bonds9

About 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

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 (PubChem CID 161134270) has the molecular formula C35H48BrF2N9O5S2 and a molecular weight of 856.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID161134270
Molecular FormulaC35H48BrF2N9O5S2
Molecular Weight856.86 g/mol
Exact Mass855.24
IUPAC NameN-[[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
SMILESC.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1
InChIInChI=1S/C19H26FN5O3S.C15H18BrFN4O2S.CH4/c1-29(26,27)23-11-14-3-2-4-25(12-14)19-15-9-16(20)18(10-17(15)21-13-22-19)24-5-7-28-8-6-24;1-24(22,23)20-7-10-3-2-4-21(8-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15;/h9-10,13-14,23H,2-8,11-12H2,1H3;5-6,9-10,20H,2-4,7-8H2,1H3;1H4
InChIKeyUMOZEBJHPFWFPF-UHFFFAOYSA-N
XLogP4.30
TPSA162.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.86
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1.
What is the InChIKey of 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?
The InChIKey is UMOZEBJHPFWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3S.C15H18BrFN4O2S.CH4/c1-29(26,27)23-11-14-3-2-4-25(12-14)19-15-9-16(20)18(10-17(15)21-13-22-19)24-5-7-28-8-6-24;1-24(22,23)20-7-10-3-2-4-21(8-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15;/h9-10,13-14,23H,2-8,11-12H2,1H3;5-6,9-10,20H,2-4,7-8H2,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 856.86 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161134270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).