[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate

C26H28F2N4O4S — CID 170740246

IUPAC[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(C4CC(OC(=O)c5ccccc5)(C(F)F)C4)c3n2)CC1
InChIInChI=1S/C26H28F2N4O4S/c1-37(34,35)32-12-10-20(11-13-32)30-25-29-16-18-8-5-9-21(22(18)31-25)19-14-26(15-19,24(27)28)36-23(33)17-6-3-2-4-7-17/h2-9,16,19-20,24H,10-15H2,1H3,(H,29,30,31)
InChIKeyWXNQDPZTDPIKKZ-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.20
Rot. Bonds7

About [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate

[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate (PubChem CID 170740246) has the molecular formula C26H28F2N4O4S and a molecular weight of 530.60 g/mol. Its IUPAC name is [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate
PubChem CID170740246
Molecular FormulaC26H28F2N4O4S
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC Name[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(C4CC(OC(=O)c5ccccc5)(C(F)F)C4)c3n2)CC1
InChIInChI=1S/C26H28F2N4O4S/c1-37(34,35)32-12-10-20(11-13-32)30-25-29-16-18-8-5-9-21(22(18)31-25)19-14-26(15-19,24(27)28)36-23(33)17-6-3-2-4-7-17/h2-9,16,19-20,24H,10-15H2,1H3,(H,29,30,31)
InChIKeyWXNQDPZTDPIKKZ-UHFFFAOYSA-N
XLogP4.20
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol
CID 170739922
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243
N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine
CID 170739896
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 56680002
N-(1-methylsulfonylpiperidin-4-yl)-8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-2-amine
CID 170740105
6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine
CID 170740020
8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740084
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
CID 164570492
4-deuterio-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
CID 170542218
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate?
The IUPAC name of [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate (CID 170740246) is [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate.
What is the SMILES notation for [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate?
The canonical SMILES for [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate is CS(=O)(=O)N1CCC(Nc2ncc3cccc(C4CC(OC(=O)c5ccccc5)(C(F)F)C4)c3n2)CC1.
What is the InChIKey of [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate?
The InChIKey is WXNQDPZTDPIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O4S/c1-37(34,35)32-12-10-20(11-13-32)30-25-29-16-18-8-5-9-21(22(18)31-25)19-14-26(15-19,24(27)28)36-23(33)17-6-3-2-4-7-17/h2-9,16,19-20,24H,10-15H2,1H3,(H,29,30,31).
What are the key properties of [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate?
[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate has a molecular weight of 530.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate is sourced from PubChem (CID 170740246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).