N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide

C15H18BrFN4OS — CID 142582852

IUPACN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide
SMILESCS(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1
InChIInChI=1S/C15H18BrFN4OS/c1-23(22)20-7-10-3-2-4-21(8-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyYEPGOAWDUGOUAL-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.63
Rot. Bonds4

About N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide

N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide (PubChem CID 142582852) has the molecular formula C15H18BrFN4OS and a molecular weight of 401.31 g/mol. Its IUPAC name is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide
PubChem CID142582852
Molecular FormulaC15H18BrFN4OS
Molecular Weight401.31 g/mol
Exact Mass400.04
IUPAC NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide
SMILESCS(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1
InChIInChI=1S/C15H18BrFN4OS/c1-23(22)20-7-10-3-2-4-21(8-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyYEPGOAWDUGOUAL-UHFFFAOYSA-N
XLogP2.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]methanesulfinamide?
The IUPAC name of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide (CID 142582852) is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide?
The canonical SMILES for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide is CS(=O)NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.
What is the InChIKey of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide?
The InChIKey is YEPGOAWDUGOUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN4OS/c1-23(22)20-7-10-3-2-4-21(8-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h5-6,9-10,20H,2-4,7-8H2,1H3.
What are the key properties of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide?
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide has a molecular weight of 401.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfinamide is sourced from PubChem (CID 142582852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).