N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine

C16H17BrF2N4O2S — CID 177057195

IUPACN-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESO=S(c1cccc(Br)c1)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C16H17BrF2N4O2S/c17-11-2-1-3-14(8-11)26(24)23-6-4-12(5-7-23)22-16-20-9-13(10-21-16)25-15(18)19/h1-3,8-10,12,15H,4-7H2,(H,20,21,22)
InChIKeyCZVCTGVMCBZNGS-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.44
Rot. Bonds6

About N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine

N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine (PubChem CID 177057195) has the molecular formula C16H17BrF2N4O2S and a molecular weight of 447.31 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
PubChem CID177057195
Molecular FormulaC16H17BrF2N4O2S
Molecular Weight447.31 g/mol
Exact Mass446.02
IUPAC NameN-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESO=S(c1cccc(Br)c1)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C16H17BrF2N4O2S/c17-11-2-1-3-14(8-11)26(24)23-6-4-12(5-7-23)22-16-20-9-13(10-21-16)25-15(18)19/h1-3,8-10,12,15H,4-7H2,(H,20,21,22)
InChIKeyCZVCTGVMCBZNGS-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(difluoromethoxy)-N-(1-propylsulfinylpiperidin-4-yl)pyrimidin-2-amine
CID 178017708
3-[4-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171565429
1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177048939
1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057046
N-[4-(3-chloropropylsulfinyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine
CID 178017432
5-(difluoromethoxy)-N-piperidin-4-ylpyrimidin-2-amine;ethane
CID 177057062
N-[6-[1-[2-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]-4,4,4-trifluorobutyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
CID 177048801
4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile
CID 177367683
N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine
CID 177048809
3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide
CID 177367648
1-[6-[1-[4-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]but-3-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
CID 177367662
3-[[5-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperidin-4-yl]-3-methoxy-2-pyridinyl]amino]piperidine-2,6-dione
CID 178017436

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine (CID 177057195) is N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine is O=S(c1cccc(Br)c1)N1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The InChIKey is CZVCTGVMCBZNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N4O2S/c17-11-2-1-3-14(8-11)26(24)23-6-4-12(5-7-23)22-16-20-9-13(10-21-16)25-15(18)19/h1-3,8-10,12,15H,4-7H2,(H,20,21,22).
What are the key properties of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine has a molecular weight of 447.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine is sourced from PubChem (CID 177057195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).