2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C15H17BrF2N4O3S — CID 174173294

IUPAC2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CCCC(O)C1Nc1ncc2cc(C(F)F)cc(Br)c2n1
InChIInChI=1S/C15H17BrF2N4O3S/c1-26(24,25)22-4-2-3-11(23)14(22)21-15-19-7-9-5-8(13(17)18)6-10(16)12(9)20-15/h5-7,11,13-14,23H,2-4H2,1H3,(H,19,20,21)
InChIKeyZCHGZJGYOJIPSZ-UHFFFAOYSA-N
MW451.29 g/mol
LogP2.48
Rot. Bonds4

About 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 174173294) has the molecular formula C15H17BrF2N4O3S and a molecular weight of 451.29 g/mol. Its IUPAC name is 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID174173294
Molecular FormulaC15H17BrF2N4O3S
Molecular Weight451.29 g/mol
Exact Mass450.02
IUPAC Name2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CCCC(O)C1Nc1ncc2cc(C(F)F)cc(Br)c2n1
InChIInChI=1S/C15H17BrF2N4O3S/c1-26(24,25)22-4-2-3-11(23)14(22)21-15-19-7-9-5-8(13(17)18)6-10(16)12(9)20-15/h5-7,11,13-14,23H,2-4H2,1H3,(H,19,20,21)
InChIKeyZCHGZJGYOJIPSZ-UHFFFAOYSA-N
XLogP2.48
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 174173294) is 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is CS(=O)(=O)N1CCCC(O)C1Nc1ncc2cc(C(F)F)cc(Br)c2n1.
What is the InChIKey of 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is ZCHGZJGYOJIPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N4O3S/c1-26(24,25)22-4-2-3-11(23)14(22)21-15-19-7-9-5-8(13(17)18)6-10(16)12(9)20-15/h5-7,11,13-14,23H,2-4H2,1H3,(H,19,20,21).
What are the key properties of 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 451.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 174173294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).