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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Related Compounds

(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol
CID 170740164
CID 177186337
CID 177186337
6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine
CID 170740020
2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167089967
cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090086
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
[4-(4-chlorophenyl)piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 110281486
8-(5,5-difluoro-2,8-diazaspiro[3.5]nonan-2-yl)-6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170686778
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 178081158
8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine
CID 170739977
2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 164771835

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).