7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

C15H17BrFN3O2S — CID 159465060

IUPAC7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1
InChIInChI=1S/C15H17BrFN3O2S/c1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyONEDALJEZZTFBC-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.79
Rot. Bonds3

About 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 159465060) has the molecular formula C15H17BrFN3O2S and a molecular weight of 402.29 g/mol. Its IUPAC name is 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
PubChem CID159465060
Molecular FormulaC15H17BrFN3O2S
Molecular Weight402.29 g/mol
Exact Mass401.02
IUPAC Name7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1
InChIInChI=1S/C15H17BrFN3O2S/c1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyONEDALJEZZTFBC-UHFFFAOYSA-N
XLogP2.79
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 159465060) is 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is CS(=O)(=O)CC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1.
What is the InChIKey of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The InChIKey is ONEDALJEZZTFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O2S/c1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-13(17)12(16)6-14(11)18-9-19-15/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 402.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 159465060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).