[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate

C25H28ClFN6O5S — CID 162768679

IUPAC[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
SMILESCCCNS(=O)(=O)c1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCC(OC(N)=O)CC3)n2)c(Cl)c1
InChIInChI=1S/C25H28ClFN6O5S/c1-2-10-31-39(35,36)17-13-19(26)22(20(27)14-17)38-23-18(4-3-11-29-23)21-9-12-30-25(33-21)32-15-5-7-16(8-6-15)37-24(28)34/h3-4,9,11-16,31H,2,5-8,10H2,1H3,(H2,28,34)(H,30,32,33)
InChIKeySCIKAYOVODYCSW-UHFFFAOYSA-N
MW579.05 g/mol
LogP4.63
Rot. Bonds10

About [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate

[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate (PubChem CID 162768679) has the molecular formula C25H28ClFN6O5S and a molecular weight of 579.05 g/mol. Its IUPAC name is [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
PubChem CID162768679
Molecular FormulaC25H28ClFN6O5S
Molecular Weight579.05 g/mol
Exact Mass578.15
IUPAC Name[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
SMILESCCCNS(=O)(=O)c1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCC(OC(N)=O)CC3)n2)c(Cl)c1
InChIInChI=1S/C25H28ClFN6O5S/c1-2-10-31-39(35,36)17-13-19(26)22(20(27)14-17)38-23-18(4-3-11-29-23)21-9-12-30-25(33-21)32-15-5-7-16(8-6-15)37-24(28)34/h3-4,9,11-16,31H,2,5-8,10H2,1H3,(H2,28,34)(H,30,32,33)
InChIKeySCIKAYOVODYCSW-UHFFFAOYSA-N
XLogP4.63
TPSA158.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 146528076
4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine
CID 146528074
[4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 146451530
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
CID 154853051
3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135328268
N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
CID 167358788
N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327764
(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 175122512
tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 140912524
N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
CID 165072045
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride
CID 156701860
3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 135327808

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
The IUPAC name of [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate (CID 162768679) is [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate.
What is the SMILES notation for [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
The canonical SMILES for [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate is CCCNS(=O)(=O)c1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCC(OC(N)=O)CC3)n2)c(Cl)c1.
What is the InChIKey of [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
The InChIKey is SCIKAYOVODYCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O5S/c1-2-10-31-39(35,36)17-13-19(26)22(20(27)14-17)38-23-18(4-3-11-29-23)21-9-12-30-25(33-21)32-15-5-7-16(8-6-15)37-24(28)34/h3-4,9,11-16,31H,2,5-8,10H2,1H3,(H2,28,34)(H,30,32,33).
What are the key properties of [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate?
[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate has a molecular weight of 579.05 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate is sourced from PubChem (CID 162768679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).