3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid

C27H26FN5O4S — CID 175220828

IUPAC3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2ncc3cc(-c4cc(NS(=O)(=O)Cc5ccccc5)ccc4F)ccc3n2)C1
InChIInChI=1S/C27H26FN5O4S/c28-24-10-9-21(32-38(36,37)17-18-5-2-1-3-6-18)14-23(24)19-8-11-25-20(13-19)15-29-26(31-25)30-22-7-4-12-33(16-22)27(34)35/h1-3,5-6,8-11,13-15,22,32H,4,7,12,16-17H2,(H,34,35)(H,29,30,31)
InChIKeyXEMOZWWVIFMERF-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.93
Rot. Bonds7

About 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid

3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175220828) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID175220828
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC Name3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2ncc3cc(-c4cc(NS(=O)(=O)Cc5ccccc5)ccc4F)ccc3n2)C1
InChIInChI=1S/C27H26FN5O4S/c28-24-10-9-21(32-38(36,37)17-18-5-2-1-3-6-18)14-23(24)19-8-11-25-20(13-19)15-29-26(31-25)30-22-7-4-12-33(16-22)27(34)35/h1-3,5-6,8-11,13-15,22,32H,4,7,12,16-17H2,(H,34,35)(H,29,30,31)
InChIKeyXEMOZWWVIFMERF-UHFFFAOYSA-N
XLogP4.93
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 155391698
(3S)-3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 155391697
3-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylic acid
CID 155391404
N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391742
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
3-[[4-[2-[5-[(3-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135326884
(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976706
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
(3S)-3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 68726312
3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175135859
tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135328309
(3-anilinopiperidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 45192484

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid (CID 175220828) is 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCCC(Nc2ncc3cc(-c4cc(NS(=O)(=O)Cc5ccccc5)ccc4F)ccc3n2)C1.
What is the InChIKey of 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is XEMOZWWVIFMERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c28-24-10-9-21(32-38(36,37)17-18-5-2-1-3-6-18)14-23(24)19-8-11-25-20(13-19)15-29-26(31-25)30-22-7-4-12-33(16-22)27(34)35/h1-3,5-6,8-11,13-15,22,32H,4,7,12,16-17H2,(H,34,35)(H,29,30,31).
What are the key properties of 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175220828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).