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

C34H44BrF2N9O5S2 — CID 163545021

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
SMILESCS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1
InChIInChI=1S/C19H26FN5O3S.C15H18BrFN4O2S/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
InChIKeyFEHRKAQJGQINNN-UHFFFAOYSA-N
MW840.82 g/mol
LogP3.67
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

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 (PubChem CID 163545021) has the molecular formula C34H44BrF2N9O5S2 and a molecular weight of 840.82 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.

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
PubChem CID163545021
Molecular FormulaC34H44BrF2N9O5S2
Molecular Weight840.82 g/mol
Exact Mass839.21
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
SMILESCS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3cc(N4CCOCC4)c(F)cc23)C1
InChIInChI=1S/C19H26FN5O3S.C15H18BrFN4O2S/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
InChIKeyFEHRKAQJGQINNN-UHFFFAOYSA-N
XLogP3.67
TPSA162.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.82
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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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?
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 (CID 163545021) 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.
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?
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 is 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?
The InChIKey is FEHRKAQJGQINNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3S.C15H18BrFN4O2S/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.
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?
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 has a molecular weight of 840.82 g/mol, XLogP of 3.67, 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 is sourced from PubChem (CID 163545021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).