N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

C28H29FN4O3S — CID 165072045

IUPACN-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCc1c(F)c(CS(C)(=O)=O)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C28H29FN4O3S/c1-18-25(29)23(17-37(2,34)35)20-11-6-7-12-21(20)26(18)36-27-22(13-8-15-30-27)24-14-16-31-28(33-24)32-19-9-4-3-5-10-19/h6-8,11-16,19H,3-5,9-10,17H2,1-2H3,(H,31,32,33)
InChIKeySXUANXWAJTXGBT-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.22
Rot. Bonds7

About N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (PubChem CID 165072045) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
PubChem CID165072045
Molecular FormulaC28H29FN4O3S
Molecular Weight520.63 g/mol
Exact Mass520.19
IUPAC NameN-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCc1c(F)c(CS(C)(=O)=O)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C28H29FN4O3S/c1-18-25(29)23(17-37(2,34)35)20-11-6-7-12-21(20)26(18)36-27-22(13-8-15-30-27)24-14-16-31-28(33-24)32-19-9-4-3-5-10-19/h6-8,11-16,19H,3-5,9-10,17H2,1-2H3,(H,31,32,33)
InChIKeySXUANXWAJTXGBT-UHFFFAOYSA-N
XLogP6.22
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 140912815
4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine
CID 146528074
N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
CID 164956477
[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
1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
CID 135328261
N-[4-[[3-[2-[(3-fluorocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclobutane-1-sulfonamide;N-[4-[[3-[2-[(3-fluorocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide
CID 165064164
4-[2-[5-[[2-(fluoromethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 147099491
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158405755
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
N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
CID 146451610
1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
CID 135328504

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (CID 165072045) is N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is Cc1c(F)c(CS(C)(=O)=O)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCCCC2)n1.
What is the InChIKey of N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is SXUANXWAJTXGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-18-25(29)23(17-37(2,34)35)20-11-6-7-12-21(20)26(18)36-27-22(13-8-15-30-27)24-14-16-31-28(33-24)32-19-9-4-3-5-10-19/h6-8,11-16,19H,3-5,9-10,17H2,1-2H3,(H,31,32,33).
What are the key properties of N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 520.63 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 165072045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).