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

C31H39BrF2N8O4S2 — CID 163506049

IUPACN-[[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
SMILESCS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.Cc1cc2ncnc(N3CCCC(CNS(C)(=O)=O)C3)c2cc1F
InChIInChI=1S/C16H21FN4O2S.C15H18BrFN4O2S/c1-11-6-15-13(7-14(11)17)16(19-10-18-15)21-5-3-4-12(9-21)8-20-24(2,22)23;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/h6-7,10,12,20H,3-5,8-9H2,1-2H3;5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyCYQMKFBMNDSDOK-UHFFFAOYSA-N
MW769.74 g/mol
LogP4.14
Rot. Bonds8

About 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

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 (PubChem CID 163506049) has the molecular formula C31H39BrF2N8O4S2 and a molecular weight of 769.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID163506049
Molecular FormulaC31H39BrF2N8O4S2
Molecular Weight769.74 g/mol
Exact Mass768.17
IUPAC NameN-[[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
SMILESCS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.Cc1cc2ncnc(N3CCCC(CNS(C)(=O)=O)C3)c2cc1F
InChIInChI=1S/C16H21FN4O2S.C15H18BrFN4O2S/c1-11-6-15-13(7-14(11)17)16(19-10-18-15)21-5-3-4-12(9-21)8-20-24(2,22)23;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/h6-7,10,12,20H,3-5,8-9H2,1-2H3;5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyCYQMKFBMNDSDOK-UHFFFAOYSA-N
XLogP4.14
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.74
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-methylquinazolin-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-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide (CID 163506049) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.Cc1cc2ncnc(N3CCCC(CNS(C)(=O)=O)C3)c2cc1F.
What is the InChIKey of 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?
The InChIKey is CYQMKFBMNDSDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S.C15H18BrFN4O2S/c1-11-6-15-13(7-14(11)17)16(19-10-18-15)21-5-3-4-12(9-21)8-20-24(2,22)23;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/h6-7,10,12,20H,3-5,8-9H2,1-2H3;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-methylquinazolin-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-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 769.74 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 163506049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).