N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

C32H35FN4O3S — CID 164956477

IUPACN-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(CS(=O)(=O)C2(C)CCC2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCC[C@@H](F)C2)n1
InChIInChI=1S/C32H35FN4O3S/c1-21-18-22(20-41(38,39)32(2)14-7-15-32)25-10-3-4-11-26(25)29(21)40-30-27(12-6-16-34-30)28-13-17-35-31(37-28)36-24-9-5-8-23(33)19-24/h3-4,6,10-13,16-18,23-24H,5,7-9,14-15,19-20H2,1-2H3,(H,35,36,37)/t23-,24-/m1/s1
InChIKeyBFWSUEWSYIWVGU-DNQXCXABSA-N
MW574.72 g/mol
LogP7.34
Rot. Bonds8

About N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (PubChem CID 164956477) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
PubChem CID164956477
Molecular FormulaC32H35FN4O3S
Molecular Weight574.72 g/mol
Exact Mass574.24
IUPAC NameN-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(CS(=O)(=O)C2(C)CCC2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCC[C@@H](F)C2)n1
InChIInChI=1S/C32H35FN4O3S/c1-21-18-22(20-41(38,39)32(2)14-7-15-32)25-10-3-4-11-26(25)29(21)40-30-27(12-6-16-34-30)28-13-17-35-31(37-28)36-24-9-5-8-23(33)19-24/h3-4,6,10-13,16-18,23-24H,5,7-9,14-15,19-20H2,1-2H3,(H,35,36,37)/t23-,24-/m1/s1
InChIKeyBFWSUEWSYIWVGU-DNQXCXABSA-N
XLogP7.34
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine with MolForge

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Related Compounds

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
N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide
CID 163302468
4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158405755
N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
CID 165072045
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-[5-[[2-(fluoromethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 147099491
N-[5-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
CID 135327669
4-[2-[5-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158609984
N-[(3S,5S)-5-fluoro-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
CID 157480128
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-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride
CID 153408041
(3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175025391

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (CID 164956477) is N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is Cc1cc(CS(=O)(=O)C2(C)CCC2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCC[C@@H](F)C2)n1.
What is the InChIKey of N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is BFWSUEWSYIWVGU-DNQXCXABSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-21-18-22(20-41(38,39)32(2)14-7-15-32)25-10-3-4-11-26(25)29(21)40-30-27(12-6-16-34-30)28-13-17-35-31(37-28)36-24-9-5-8-23(33)19-24/h3-4,6,10-13,16-18,23-24H,5,7-9,14-15,19-20H2,1-2H3,(H,35,36,37)/t23-,24-/m1/s1.
What are the key properties of N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 574.72 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-fluorocyclohexyl]-4-[2-[2-methyl-4-[(1-methylcyclobutyl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 164956477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).