4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C25H27F4N5O3S — CID 165016759

IUPAC4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nccc(-c3cccnc3Oc3ccc(CS(=O)(=O)CCC(F)(F)F)c(F)c3)n2)CC1
InChIInChI=1S/C25H27F4N5O3S/c26-21-14-19(8-3-16(21)15-38(35,36)13-10-25(27,28)29)37-23-20(2-1-11-31-23)22-9-12-32-24(34-22)33-18-6-4-17(30)5-7-18/h1-3,8-9,11-12,14,17-18H,4-7,10,13,15,30H2,(H,32,33,34)
InChIKeyRCGSPPONWQKZHT-UHFFFAOYSA-N
MW553.58 g/mol
LogP5.02
Rot. Bonds9

About 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 165016759) has the molecular formula C25H27F4N5O3S and a molecular weight of 553.58 g/mol. Its IUPAC name is 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID165016759
Molecular FormulaC25H27F4N5O3S
Molecular Weight553.58 g/mol
Exact Mass553.18
IUPAC Name4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nccc(-c3cccnc3Oc3ccc(CS(=O)(=O)CCC(F)(F)F)c(F)c3)n2)CC1
InChIInChI=1S/C25H27F4N5O3S/c26-21-14-19(8-3-16(21)15-38(35,36)13-10-25(27,28)29)37-23-20(2-1-11-31-23)22-9-12-32-24(34-22)33-18-6-4-17(30)5-7-18/h1-3,8-9,11-12,14,17-18H,4-7,10,13,15,30H2,(H,32,33,34)
InChIKeyRCGSPPONWQKZHT-UHFFFAOYSA-N
XLogP5.02
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156701920
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
CID 154853051
4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158405755
4-[2-[5-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158609984
3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride
CID 135328838
[2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 171771748
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride
CID 156701860
[1-tert-butyl-4-[[4-[2-[3-fluoro-2-methyl-4-(3,3,3-trifluoropropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175021449
4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 161077332
4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 158428605
tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 146528076
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 167358738

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 165016759) is 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nccc(-c3cccnc3Oc3ccc(CS(=O)(=O)CCC(F)(F)F)c(F)c3)n2)CC1.
What is the InChIKey of 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is RCGSPPONWQKZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O3S/c26-21-14-19(8-3-16(21)15-38(35,36)13-10-25(27,28)29)37-23-20(2-1-11-31-23)22-9-12-32-24(34-22)33-18-6-4-17(30)5-7-18/h1-3,8-9,11-12,14,17-18H,4-7,10,13,15,30H2,(H,32,33,34).
What are the key properties of 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 553.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 165016759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).