4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine

C32H30F2N6O3S — CID 163976154

IUPAC4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(CS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1ncncc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1
InChIInChI=1S/C32H30F2N6O3S/c1-20-7-8-24-25(9-10-28(34)27(24)18-44(41,42)17-21-5-3-2-4-6-21)30(20)43-31-26(16-36-19-38-31)29-11-12-37-32(40-29)39-23-13-22(33)14-35-15-23/h2-12,16,19,22-23,35H,13-15,17-18H2,1H3,(H,37,39,40)/t22-,23-/m0/s1
InChIKeySUIHKNXWEAVZSF-GOTSBHOMSA-N
MW616.69 g/mol
LogP5.55
Rot. Bonds9

About 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine

4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine (PubChem CID 163976154) has the molecular formula C32H30F2N6O3S and a molecular weight of 616.69 g/mol. Its IUPAC name is 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine
PubChem CID163976154
Molecular FormulaC32H30F2N6O3S
Molecular Weight616.69 g/mol
Exact Mass616.21
IUPAC Name4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(CS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1ncncc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1
InChIInChI=1S/C32H30F2N6O3S/c1-20-7-8-24-25(9-10-28(34)27(24)18-44(41,42)17-21-5-3-2-4-6-21)30(20)43-31-26(16-36-19-38-31)29-11-12-37-32(40-29)39-23-13-22(33)14-35-15-23/h2-12,16,19,22-23,35H,13-15,17-18H2,1H3,(H,37,39,40)/t22-,23-/m0/s1
InChIKeySUIHKNXWEAVZSF-GOTSBHOMSA-N
XLogP5.55
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-(2,2-difluoropropyl)-1-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-N-methylmethanesulfonamide
CID 159636083
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
N-[2-fluoro-5-[[3-[2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-1-(2-methyl-1,3-thiazol-4-yl)methanesulfonamide;hydrochloride
CID 135326947
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
2,2,2-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
CID 135327102
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
1-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-methylphenyl]-1-phenylethanesulfonamide;hydrochloride
CID 171771714
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
(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
N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide
CID 162774518
4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride
CID 135328402
1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 167358730

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine (CID 163976154) is 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine is Cc1ccc2c(CS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1ncncc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.
What is the InChIKey of 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is SUIHKNXWEAVZSF-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H30F2N6O3S/c1-20-7-8-24-25(9-10-28(34)27(24)18-44(41,42)17-21-5-3-2-4-6-21)30(20)43-31-26(16-36-19-38-31)29-11-12-37-32(40-29)39-23-13-22(33)14-35-15-23/h2-12,16,19,22-23,35H,13-15,17-18H2,1H3,(H,37,39,40)/t22-,23-/m0/s1.
What are the key properties of 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine?
4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 616.69 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 163976154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).