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

C15H18BrFN4S — CID 170291446

IUPAC1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine
SMILESCSNCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1
InChIInChI=1S/C15H18BrFN4S/c1-22-20-7-10-3-2-4-21(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
InChIKeyHIROOJFJUJIULO-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.62
Rot. Bonds4

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

1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine (PubChem CID 170291446) has the molecular formula C15H18BrFN4S and a molecular weight of 385.31 g/mol. Its IUPAC name is 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine.

Molecular Properties

Compound Name1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine
PubChem CID170291446
Molecular FormulaC15H18BrFN4S
Molecular Weight385.31 g/mol
Exact Mass384.04
IUPAC Name1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine
SMILESCSNCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1
InChIInChI=1S/C15H18BrFN4S/c1-22-20-7-10-3-2-4-21(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
InChIKeyHIROOJFJUJIULO-UHFFFAOYSA-N
XLogP3.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine?
The IUPAC name of 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine (CID 170291446) is 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine.
What is the SMILES notation for 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine?
The canonical SMILES for 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine is CSNCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.
What is the InChIKey of 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine?
The InChIKey is HIROOJFJUJIULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN4S/c1-22-20-7-10-3-2-4-21(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 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine?
1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine has a molecular weight of 385.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 170291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).